O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate

C27H38O3S2 — CID 164935622

About O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate

O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate (PubChem CID 164935622) has the molecular formula C27H38O3S2 and a molecular weight of 474.73 g/mol. Its IUPAC name is O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate
• PubChem CID: 164935622
• Molecular Formula: C27H38O3S2
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.23
• IUPAC Name: O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)SC(C)(C)C1CO1
• InChI: InChI=1S/C27H38O3S2/c1-7-8-9-10-19-14-22(28)25(21-13-18(4)11-12-20(21)17(2)3)23(15-19)30-26(31)32-27(5,6)24-16-29-24/h13-15,20-21,24,28H,2,7-12,16H2,1,3-6H3/t20-,21+,24?/m0/s1
• InChIKey: QMEVAKWUPFXPBZ-LDJQHZOJSA-N
• XLogP: 7.72
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate?

The IUPAC name of O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate (CID 164935622) is O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate.

What is the SMILES notation for O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate?

The canonical SMILES for O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)SC(C)(C)C1CO1.

What is the InChIKey of O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate?

The InChIKey is QMEVAKWUPFXPBZ-LDJQHZOJSA-N. The full InChI is InChI=1S/C27H38O3S2/c1-7-8-9-10-19-14-22(28)25(21-13-18(4)11-12-20(21)17(2)3)23(15-19)30-26(31)32-27(5,6)24-16-29-24/h13-15,20-21,24,28H,2,7-12,16H2,1,3-6H3/t20-,21+,24?/m0/s1.

What are the key properties of O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate?

O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate has a molecular weight of 474.73 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(oxiran-2-yl)propan-2-ylsulfanylmethanethioate is sourced from PubChem (CID 164935622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).