(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane

C31H49ClO2 — CID 142951380

About (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane

(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane (PubChem CID 142951380) has the molecular formula C31H49ClO2 and a molecular weight of 489.18 g/mol. Its IUPAC name is (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane.

Molecular Properties

• Compound Name: (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane
• PubChem CID: 142951380
• Molecular Formula: C31H49ClO2
• Molecular Weight: 489.18 g/mol
• Exact Mass: 488.34
• IUPAC Name: (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane
• SMILES: C=C1CCC2[C@H](O)C(C3(C)CCC(O)CC3C/C=C\c3ccc(Cl)cc3)CCC12C.CC.CC
• InChI: InChI=1S/C27H37ClO2.2C2H6/c1-18-7-12-23-25(30)24(14-16-26(18,23)2)27(3)15-13-22(29)17-20(27)6-4-5-19-8-10-21(28)11-9-19;2*1-2/h4-5,8-11,20,22-25,29-30H,1,6-7,12-17H2,2-3H3;2*1-2H3/b5-4-;;/t20?,22?,23?,24?,25-,26?,27?;;/m0../s1
• InChIKey: QNKFAIODBBPTNJ-WSBZWXKUSA-N
• XLogP: 8.71
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.18
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane?

The IUPAC name of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane (CID 142951380) is (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane.

What is the SMILES notation for (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane?

The canonical SMILES for (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane is C=C1CCC2[C@H](O)C(C3(C)CCC(O)CC3C/C=C\c3ccc(Cl)cc3)CCC12C.CC.CC.

What is the InChIKey of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane?

The InChIKey is QNKFAIODBBPTNJ-WSBZWXKUSA-N. The full InChI is InChI=1S/C27H37ClO2.2C2H6/c1-18-7-12-23-25(30)24(14-16-26(18,23)2)27(3)15-13-22(29)17-20(27)6-4-5-19-8-10-21(28)11-9-19;2*1-2/h4-5,8-11,20,22-25,29-30H,1,6-7,12-17H2,2-3H3;2*1-2H3/b5-4-;;/t20?,22?,23?,24?,25-,26?,27?;;/m0../s1.

What are the key properties of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane?

(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane has a molecular weight of 489.18 g/mol, XLogP of 8.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane is sourced from PubChem (CID 142951380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).