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

C18H18O3 — CID 16750074

IUPAC(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
SMILESOc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
InChIKeyFSYFYSFYUHBIHE-GLJUWKHASA-N
MW282.34 g/mol
LogP4.12
Rot. Bonds1

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

(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol (PubChem CID 16750074) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
PubChem CID16750074
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
SMILESOc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
InChIKeyFSYFYSFYUHBIHE-GLJUWKHASA-N
XLogP4.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol?
The IUPAC name of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol (CID 16750074) is (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol.
What is the SMILES notation for (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol?
The canonical SMILES for (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol is Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol?
The InChIKey is FSYFYSFYUHBIHE-GLJUWKHASA-N. The full InChI is InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol?
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol has a molecular weight of 282.34 g/mol, XLogP of 4.12, 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)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol is sourced from PubChem (CID 16750074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).