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

C23H42OS — CID 15530588

IUPAC(1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane
SMILESC/C=C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)/C(=C/CCCCCCC)SC
InChIInChI=1S/C23H42OS/c1-7-9-10-11-12-13-14-23(25-6)21(8-2)24-22-17-19(5)15-16-20(22)18(3)4/h8,14,18-20,22H,7,9-13,15-17H2,1-6H3/b21-8-,23-14-/t19-,20+,22-/m1/s1
InChIKeyIZQNODDPTLNRRL-RMNCMNIDSA-N
MW366.66 g/mol
LogP7.97
Rot. Bonds11

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

(1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane (PubChem CID 15530588) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane
PubChem CID15530588
Molecular FormulaC23H42OS
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane
SMILESC/C=C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)/C(=C/CCCCCCC)SC
InChIInChI=1S/C23H42OS/c1-7-9-10-11-12-13-14-23(25-6)21(8-2)24-22-17-19(5)15-16-20(22)18(3)4/h8,14,18-20,22H,7,9-13,15-17H2,1-6H3/b21-8-,23-14-/t19-,20+,22-/m1/s1
InChIKeyIZQNODDPTLNRRL-RMNCMNIDSA-N
XLogP7.97
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 ≤ 57.97
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'}

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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
2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane
CID 10829861
(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)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane (CID 15530588) is (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane is C/C=C(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)/C(=C/CCCCCCC)SC.
What is the InChIKey of (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane?
The InChIKey is IZQNODDPTLNRRL-RMNCMNIDSA-N. The full InChI is InChI=1S/C23H42OS/c1-7-9-10-11-12-13-14-23(25-6)21(8-2)24-22-17-19(5)15-16-20(22)18(3)4/h8,14,18-20,22H,7,9-13,15-17H2,1-6H3/b21-8-,23-14-/t19-,20+,22-/m1/s1.
What are the key properties of (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane?
(1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane has a molecular weight of 366.66 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-methyl-2-[(2Z,4Z)-4-methylsulfanyldodeca-2,4-dien-3-yl]oxy-1-propan-2-ylcyclohexane is sourced from PubChem (CID 15530588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).