(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane

C24H42OS — CID 15530593

IUPAC(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCSC(=C\C1CCCCC1)/C(=C/C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42OS/c1-17(2)14-23(24(26-6)16-20-10-8-7-9-11-20)25-22-15-19(5)12-13-21(22)18(3)4/h14,16-22H,7-13,15H2,1-6H3/b23-14-,24-16-/t19-,21+,22-/m1/s1
InChIKeyWNRWXUKPSOZVNN-CNYJMUBGSA-N
MW378.67 g/mol
LogP7.83
Rot. Bonds7

About (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 15530593) has the molecular formula C24H42OS and a molecular weight of 378.67 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID15530593
Molecular FormulaC24H42OS
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCSC(=C\C1CCCCC1)/C(=C/C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42OS/c1-17(2)14-23(24(26-6)16-20-10-8-7-9-11-20)25-22-15-19(5)12-13-21(22)18(3)4/h14,16-22H,7-13,15H2,1-6H3/b23-14-,24-16-/t19-,21+,22-/m1/s1
InChIKeyWNRWXUKPSOZVNN-CNYJMUBGSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
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'}

Analyze (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane with MolForge

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Related Compounds

[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxycyclohexane
CID 15530594
(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 134920821
[(1Z,3Z)-1-cyclohexyl-7-methyl-2-methylsulfanylocta-1,3-dien-3-yl]oxycyclohexane
CID 134920907
(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
CID 145385667
ethane;(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
CID 145385669
(1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane
CID 15530588
[(3Z,5Z)-7-ethyl-5-methylsulfanylundeca-3,5-dien-4-yl]oxycyclohexane
CID 15530595
(1S,2R,4R)-2-[(2Z,4Z,6R)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 101181289
(1S,2R,4R)-2-[(2Z,4Z,6S)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 101181290
(1S,2R,4R)-2-[(2Z,4E,6R)-6-ethyl-4-methylsulfanyldeca-2,4-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
CID 101181291
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane (CID 15530593) is (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane is CSC(=C\C1CCCCC1)/C(=C/C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is WNRWXUKPSOZVNN-CNYJMUBGSA-N. The full InChI is InChI=1S/C24H42OS/c1-17(2)14-23(24(26-6)16-20-10-8-7-9-11-20)25-22-15-19(5)12-13-21(22)18(3)4/h14,16-22H,7-13,15H2,1-6H3/b23-14-,24-16-/t19-,21+,22-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 378.67 g/mol, XLogP of 7.83, 7 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)-1-cyclohexyl-5-methyl-2-methylsulfanylhexa-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 15530593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).