CAS RN: 104055-79-0
No
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS104055-79-0
- Purity/Analytical Methods: >99.0%
104055-79-0 / (2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
Dihydroobovatin | 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one,2,3,9,10-tetrahydro-5-hydroxy-8,8-dimethyl-2-phenyl-, (S)- | (2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
Basic Information
CAS
104055-79-0
Multi CAS
Yes
Molecular Formula
C20H20O4
Molecular Weight
324.400000
Exact Mass
324.136159
SMILES
CC1(CCC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)C
InChI
InChI=1S/C20H20O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-7,11,16,22H,8-10H2,1-2H3/t16-/m0/s1
InChIKey
KYNSYTYYFQFDCV-INIZCTEOSA-N
Synonyms
Dihydroobovatin
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one,2,3,9,10-tetrahydro-5-hydroxy-8,8-dimethyl-2-phenyl-, (S)-
(2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
orb1682760
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 2,3,9,10-tetrahydro-5-hydroxy-8,8-dimethyl-2-phenyl-, (S)-
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.89
TPSA
55.76
LogP / Solubility
WLOGP
4.2
MLOGP
3.71
XLogP3
4.1
Consensus LogP
4
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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