(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C19H20O3 — CID 23648464

IUPAC(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIInChI=1S/C19H20O3/c1-11-9-14(21)10-17-15-3-2-4-16(15)19(22-18(11)17)12-5-7-13(20)8-6-12/h5-10,15-16,19-21H,2-4H2,1H3/t15-,16+,19+/m1/s1
InChIKeyQWVYYRIOJUYPDZ-GJYPPUQNSA-N
MW296.37 g/mol
LogP4.42
Rot. Bonds1

About (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 23648464) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID23648464
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIInChI=1S/C19H20O3/c1-11-9-14(21)10-17-15-3-2-4-16(15)19(22-18(11)17)12-5-7-13(20)8-6-12/h5-10,15-16,19-21H,2-4H2,1H3/t15-,16+,19+/m1/s1
InChIKeyQWVYYRIOJUYPDZ-GJYPPUQNSA-N
XLogP4.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 23648464) is (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is Cc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is QWVYYRIOJUYPDZ-GJYPPUQNSA-N. The full InChI is InChI=1S/C19H20O3/c1-11-9-14(21)10-17-15-3-2-4-16(15)19(22-18(11)17)12-5-7-13(20)8-6-12/h5-10,15-16,19-21H,2-4H2,1H3/t15-,16+,19+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 296.37 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 23648464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).