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

C25H44OS — CID 134920821

IUPAC(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCSC(=C\C1CCCCC1)/C(=C/CC(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C25H44OS/c1-18(2)12-15-23(25(27-6)17-21-10-8-7-9-11-21)26-24-16-20(5)13-14-22(24)19(3)4/h15,17-22,24H,7-14,16H2,1-6H3/b23-15-,25-17-/t20-,22+,24-/m1/s1
InChIKeyJZZNPYWPCHIIMO-OJVYIXSGSA-N
MW392.69 g/mol
LogP8.22
Rot. Bonds8

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

(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 134920821) has the molecular formula C25H44OS and a molecular weight of 392.69 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID134920821
Molecular FormulaC25H44OS
Molecular Weight392.69 g/mol
Exact Mass392.31
IUPAC Name(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCSC(=C\C1CCCCC1)/C(=C/CC(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C25H44OS/c1-18(2)12-15-23(25(27-6)17-21-10-8-7-9-11-21)26-24-16-20(5)13-14-22(24)19(3)4/h15,17-22,24H,7-14,16H2,1-6H3/b23-15-,25-17-/t20-,22+,24-/m1/s1
InChIKeyJZZNPYWPCHIIMO-OJVYIXSGSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 58.22
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-6-methyl-2-methylsulfanylhepta-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
[(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
(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
[(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-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (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) is (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-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-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane is CSC(=C\C1CCCCC1)/C(=C/CC(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-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is JZZNPYWPCHIIMO-OJVYIXSGSA-N. The full InChI is InChI=1S/C25H44OS/c1-18(2)12-15-23(25(27-6)17-21-10-8-7-9-11-21)26-24-16-20(5)13-14-22(24)19(3)4/h15,17-22,24H,7-14,16H2,1-6H3/b23-15-,25-17-/t20-,22+,24-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(1Z,3Z)-1-cyclohexyl-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 392.69 g/mol, XLogP of 8.22, 8 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-6-methyl-2-methylsulfanylhepta-1,3-dien-3-yl]oxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 134920821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).