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

C27H38O3S2 — CID 164935612

IUPACO-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)SCCCC1CO1
InChIInChI=1S/C27H38O3S2/c1-5-6-7-9-20-15-24(28)26(23-14-19(4)11-12-22(23)18(2)3)25(16-20)30-27(31)32-13-8-10-21-17-29-21/h14-16,21-23,28H,2,5-13,17H2,1,3-4H3/t21?,22-,23+/m0/s1
InChIKeyLZXVDZZZKHWIDK-ATTQYFOMSA-N
MW474.73 g/mol
LogP7.72
Rot. Bonds11

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

O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate (PubChem CID 164935612) 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] 3-(oxiran-2-yl)propylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate
PubChem CID164935612
Molecular FormulaC27H38O3S2
Molecular Weight474.73 g/mol
Exact Mass474.23
IUPAC NameO-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)SCCCC1CO1
InChIInChI=1S/C27H38O3S2/c1-5-6-7-9-20-15-24(28)26(23-14-19(4)11-12-22(23)18(2)3)25(16-20)30-27(31)32-13-8-10-21-17-29-21/h14-16,21-23,28H,2,5-13,17H2,1,3-4H3/t21?,22-,23+/m0/s1
InChIKeyLZXVDZZZKHWIDK-ATTQYFOMSA-N
XLogP7.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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] 3-(oxiran-2-yl)propylsulfanylmethanethioate?
The IUPAC name of O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate (CID 164935612) is O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate.
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] 3-(oxiran-2-yl)propylsulfanylmethanethioate?
The canonical SMILES for O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=S)SCCCC1CO1.
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] 3-(oxiran-2-yl)propylsulfanylmethanethioate?
The InChIKey is LZXVDZZZKHWIDK-ATTQYFOMSA-N. The full InChI is InChI=1S/C27H38O3S2/c1-5-6-7-9-20-15-24(28)26(23-14-19(4)11-12-22(23)18(2)3)25(16-20)30-27(31)32-13-8-10-21-17-29-21/h14-16,21-23,28H,2,5-13,17H2,1,3-4H3/t21?,22-,23+/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] 3-(oxiran-2-yl)propylsulfanylmethanethioate?
O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate has a molecular weight of 474.73 g/mol, XLogP of 7.72, 11 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] 3-(oxiran-2-yl)propylsulfanylmethanethioate is sourced from PubChem (CID 164935612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).