(1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol

C29H50O4 — CID 143086971

About (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol

(1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol (PubChem CID 143086971) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol.

Molecular Properties

• Compound Name: (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol
• PubChem CID: 143086971
• Molecular Formula: C29H50O4
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.37
• IUPAC Name: (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol
• SMILES: CC1=C(/C=C/C2=CCC[C@]3(C)C(CCCCC(C)(C)O)CCC23)CCC[C@@H]1O.OCCCO
• InChI: InChI=1S/C26H42O2.C3H8O2/c1-19-20(9-7-12-24(19)27)13-14-21-10-8-18-26(4)22(15-16-23(21)26)11-5-6-17-25(2,3)28;4-2-1-3-5/h10,13-14,22-24,27-28H,5-9,11-12,15-18H2,1-4H3;4-5H,1-3H2/b14-13+;/t22?,23?,24-,26+;/m0./s1
• InChIKey: JPCQUUWAPKAWES-HUYAIQEZSA-N
• XLogP: 5.85
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.72
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol?

The IUPAC name of (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol (CID 143086971) is (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol.

What is the SMILES notation for (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol?

The canonical SMILES for (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol is CC1=C(/C=C/C2=CCC[C@]3(C)C(CCCCC(C)(C)O)CCC23)CCC[C@@H]1O.OCCCO.

What is the InChIKey of (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol?

The InChIKey is JPCQUUWAPKAWES-HUYAIQEZSA-N. The full InChI is InChI=1S/C26H42O2.C3H8O2/c1-19-20(9-7-12-24(19)27)13-14-21-10-8-18-26(4)22(15-16-23(21)26)11-5-6-17-25(2,3)28;4-2-1-3-5/h10,13-14,22-24,27-28H,5-9,11-12,15-18H2,1-4H3;4-5H,1-3H2/b14-13+;/t22?,23?,24-,26+;/m0./s1.

What are the key properties of (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol?

(1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol has a molecular weight of 462.72 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol is sourced from PubChem (CID 143086971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).