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CAS 116291-82-8 3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde molecular structure lightbox
CAS RN: 116291-82-8

3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS116291-82-8
  • Purity/Analytical Methods: >99.0%
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116291-82-8 / 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxo-2,3-dihydrochromene-6-carbaldehyde

6-Formyl-isoophiopogonanone A | Aldehydoisoophiopogonanone A, 6- | 6-Aldehydoisoophiopogonanone A

Standard CAS: 116291-82-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116291-82-8
Multi CAS
Yes
Molecular Formula
C19H16O7
Molecular Weight
356.300000
Exact Mass
356.089603
SMILES
CC1=C(C(=C(C2=C1OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O
InChI
InChI=1S/C19H16O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21,23H,4,7-8H2,1H3
InChIKey
BXBGUZJWTCKDJY-UHFFFAOYSA-N
Synonyms
6-Formyl-isoophiopogonanone A Aldehydoisoophiopogonanone A, 6- 6-Aldehydoisoophiopogonanone A 3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxo-2,3-dihydrochromene-6-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
89.48
TPSA
102.29

LogP / Solubility

WLOGP
2.38
MLOGP
2.11
XLogP3
3.4
Consensus LogP
2.63
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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