[(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol

C23H32OS — CID 11760088

IUPAC[(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol
SMILESCC(C)[C@H]1CC[C@H]2[C@]1(C)C[C@]1(CO)[C@@H](Sc3ccccc3)C=C[C@]21C
InChIInChI=1S/C23H32OS/c1-16(2)18-10-11-19-21(18,3)14-23(15-24)20(12-13-22(19,23)4)25-17-8-6-5-7-9-17/h5-9,12-13,16,18-20,24H,10-11,14-15H2,1-4H3/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyMXJLROUXXNWWOK-XNZMWDKWSA-N
MW356.58 g/mol
LogP5.79
Rot. Bonds4

About [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol

[(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol (PubChem CID 11760088) has the molecular formula C23H32OS and a molecular weight of 356.58 g/mol. Its IUPAC name is [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol.

Molecular Properties

Compound Name[(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol
PubChem CID11760088
Molecular FormulaC23H32OS
Molecular Weight356.58 g/mol
Exact Mass356.22
IUPAC Name[(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol
SMILESCC(C)[C@H]1CC[C@H]2[C@]1(C)C[C@]1(CO)[C@@H](Sc3ccccc3)C=C[C@]21C
InChIInChI=1S/C23H32OS/c1-16(2)18-10-11-19-21(18,3)14-23(15-24)20(12-13-22(19,23)4)25-17-8-6-5-7-9-17/h5-9,12-13,16,18-20,24H,10-11,14-15H2,1-4H3/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyMXJLROUXXNWWOK-XNZMWDKWSA-N
XLogP5.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol 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 [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol?
The IUPAC name of [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol (CID 11760088) is [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol.
What is the SMILES notation for [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol?
The canonical SMILES for [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol is CC(C)[C@H]1CC[C@H]2[C@]1(C)C[C@]1(CO)[C@@H](Sc3ccccc3)C=C[C@]21C.
What is the InChIKey of [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol?
The InChIKey is MXJLROUXXNWWOK-XNZMWDKWSA-N. The full InChI is InChI=1S/C23H32OS/c1-16(2)18-10-11-19-21(18,3)14-23(15-24)20(12-13-22(19,23)4)25-17-8-6-5-7-9-17/h5-9,12-13,16,18-20,24H,10-11,14-15H2,1-4H3/t18-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol?
[(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol has a molecular weight of 356.58 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,3bR,6S,6aS,7aR)-3b,7a-dimethyl-6-phenylsulfanyl-1-propan-2-yl-1,2,3,3a,6,7-hexahydrocyclopenta[a]pentalen-6a-yl]methanol is sourced from PubChem (CID 11760088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).