(1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane

C23H42OS — CID 101181292

IUPAC(1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESC/C=C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)/C(=C\[C@@H](CC)CCCC)SC
InChIInChI=1S/C23H42OS/c1-8-11-12-19(9-2)16-23(25-7)21(10-3)24-22-15-18(6)13-14-20(22)17(4)5/h10,16-20,22H,8-9,11-15H2,1-7H3/b21-10-,23-16+/t18-,19+,20+,22-/m1/s1
InChIKeyVMOYJCAGQIOZHH-GZQSWFFTSA-N
MW366.66 g/mol
LogP7.83
Rot. Bonds10

About (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 101181292) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID101181292
Molecular FormulaC23H42OS
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESC/C=C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)/C(=C\[C@@H](CC)CCCC)SC
InChIInChI=1S/C23H42OS/c1-8-11-12-19(9-2)16-23(25-7)21(10-3)24-22-15-18(6)13-14-20(22)17(4)5/h10,16-20,22H,8-9,11-15H2,1-7H3/b21-10-,23-16+/t18-,19+,20+,22-/m1/s1
InChIKeyVMOYJCAGQIOZHH-GZQSWFFTSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane (CID 101181292) is (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane is C/C=C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)/C(=C\[C@@H](CC)CCCC)SC.
What is the InChIKey of (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is VMOYJCAGQIOZHH-GZQSWFFTSA-N. The full InChI is InChI=1S/C23H42OS/c1-8-11-12-19(9-2)16-23(25-7)21(10-3)24-22-15-18(6)13-14-20(22)17(4)5/h10,16-20,22H,8-9,11-15H2,1-7H3/b21-10-,23-16+/t18-,19+,20+,22-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 366.66 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(2Z,4E,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 101181292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).