![CAS 1171493-85-8 3′,6′-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-5-carboxylic acid compound with 3′,6′-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-6-carboxylic acid (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1171493-85-8.gif)
CAS RN: 1171493-85-8
3′,6′-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-5-carboxylic acid compound with 3′,6′-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-6-carboxylic acid (1:1)
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- Product code: starshine_CAS1171493-85-8
- Purity/Analytical Methods: >99.0%
1171493-85-8 / 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic acid | 3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-ar-carboxylic acid | RefChem:484569
Basic Information
CAS
1171493-85-8
Multi CAS
No
Molecular Formula
C42H24O14
Molecular Weight
752.600000
Exact Mass
752.116605
SMILES
C1=CC2=C(C=C1C(=O)O)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O.C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
InChI
InChI=1S/2C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21;22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h2*1-9,22-23H,(H,24,25)
InChIKey
BPVHBBXCESDRKW-UHFFFAOYSA-N
Synonyms
3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic acid
3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-ar-carboxylic acid
RefChem:484569
DTXSID501015277
276-331-1
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
36
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
12
H-bond donors
6
Molar refractivity
189.97
TPSA
226.58
LogP / Solubility
WLOGP
6.73
MLOGP
5.99
XLogP3
6.73
Consensus LogP
6.48
Log S (ESOL)
-9.09
Class (ESOL)
Insoluble
Log S (Ali)
-10.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501
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![CAS 1171506-89-0 3,9-Diazaspiro[5.5]undecane, 3-(phenylmethyl)-, hydrochloride (1:2) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1171506-89-0.gif)
