(3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one

C18H16O4 — CID 11208678

IUPAC(3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
SMILESO=C1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C18H16O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,14,16,18-20H,8-9H2/t14-,16-,18-/m0/s1
InChIKeyGUBQQMYDBCRCTJ-ZVZYQTTQSA-N
MW296.32 g/mol
LogP3.29
Rot. Bonds1

About (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one

(3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one (PubChem CID 11208678) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one.

Molecular Properties

Compound Name(3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
PubChem CID11208678
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
SMILESO=C1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C18H16O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,14,16,18-20H,8-9H2/t14-,16-,18-/m0/s1
InChIKeyGUBQQMYDBCRCTJ-ZVZYQTTQSA-N
XLogP3.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
The IUPAC name of (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one (CID 11208678) is (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one.
What is the SMILES notation for (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
The canonical SMILES for (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one is O=C1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1.
What is the InChIKey of (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
The InChIKey is GUBQQMYDBCRCTJ-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H16O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,14,16,18-20H,8-9H2/t14-,16-,18-/m0/s1.
What are the key properties of (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
(3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-hydroxy-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one is sourced from PubChem (CID 11208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).