(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C20H22O2 — CID 58862267

IUPAC(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)c(C)c1
InChIInChI=1S/C20H22O2/c1-12-6-8-15(13(2)10-12)20-17-5-3-4-16(17)18-11-14(21)7-9-19(18)22-20/h6-11,16-17,20-21H,3-5H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeySAZCNMNFOHXLTQ-SQGPQFPESA-N
MW294.39 g/mol
LogP5.03
Rot. Bonds1

About (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 58862267) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID58862267
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)c(C)c1
InChIInChI=1S/C20H22O2/c1-12-6-8-15(13(2)10-12)20-17-5-3-4-16(17)18-11-14(21)7-9-19(18)22-20/h6-11,16-17,20-21H,3-5H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeySAZCNMNFOHXLTQ-SQGPQFPESA-N
XLogP5.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol 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 (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 58862267) is (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is Cc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)c(C)c1.
What is the InChIKey of (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is SAZCNMNFOHXLTQ-SQGPQFPESA-N. The full InChI is InChI=1S/C20H22O2/c1-12-6-8-15(13(2)10-12)20-17-5-3-4-16(17)18-11-14(21)7-9-19(18)22-20/h6-11,16-17,20-21H,3-5H2,1-2H3/t16-,17+,20+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 294.39 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 58862267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).