(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane

C23H42OS — CID 134920723

IUPAC(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCCCCCC/C=C(SC)/C(=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)OC
InChIInChI=1S/C23H42OS/c1-7-8-9-10-11-12-13-23(25-6)22(24-5)17-20-16-19(4)14-15-21(20)18(2)3/h13,17-21H,7-12,14-16H2,1-6H3/b22-17-,23-13-/t19-,20+,21+/m1/s1
InChIKeyNSJXMOVPXUSEEO-JYBZJTLNSA-N
MW366.66 g/mol
LogP7.83
Rot. Bonds11

About (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 134920723) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID134920723
Molecular FormulaC23H42OS
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCCCCCC/C=C(SC)/C(=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)OC
InChIInChI=1S/C23H42OS/c1-7-8-9-10-11-12-13-23(25-6)22(24-5)17-20-16-19(4)14-15-21(20)18(2)3/h13,17-21H,7-12,14-16H2,1-6H3/b22-17-,23-13-/t19-,20+,21+/m1/s1
InChIKeyNSJXMOVPXUSEEO-JYBZJTLNSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane with MolForge

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Launch Full Analysis

Related Compounds

[(1Z,3Z)-3-methylsulfanyl-2-prop-2-enoxyundeca-1,3-dienyl]cyclohexane
CID 134920902
[(1Z,3Z)-2-ethoxy-3-methylsulfanylundeca-1,3-dienyl]cyclohexane
CID 134922159
(4Z,6Z)-8-ethyl-5-methoxy-2-methyl-6-methylsulfanyldodeca-4,6-diene
CID 15530592

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane (CID 134920723) is (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane is CCCCCCC/C=C(SC)/C(=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)OC.
What is the InChIKey of (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is NSJXMOVPXUSEEO-JYBZJTLNSA-N. The full InChI is InChI=1S/C23H42OS/c1-7-8-9-10-11-12-13-23(25-6)22(24-5)17-20-16-19(4)14-15-21(20)18(2)3/h13,17-21H,7-12,14-16H2,1-6H3/b22-17-,23-13-/t19-,20+,21+/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 366.66 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(1Z,3Z)-2-methoxy-3-methylsulfanylundeca-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 134920723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).