(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane

C24H40S — CID 89313355

IUPAC(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane
SMILESC=C(C)SC1[C@H](C)C[C@H](C2=CC[C@H](C)CC2)C[C@@H]1/C(C)=C/CCCC
InChIInChI=1S/C24H40S/c1-7-8-9-10-19(5)23-16-22(21-13-11-18(4)12-14-21)15-20(6)24(23)25-17(2)3/h10,13,18,20,22-24H,2,7-9,11-12,14-16H2,1,3-6H3/b19-10+/t18-,20+,22-,23+,24?/m0/s1
InChIKeyPPMBBUSLBJBQHR-WNZZTMROSA-N
MW360.65 g/mol
LogP8.17
Rot. Bonds7

About (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane

(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane (PubChem CID 89313355) has the molecular formula C24H40S and a molecular weight of 360.65 g/mol. Its IUPAC name is (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane.

Molecular Properties

Compound Name(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane
PubChem CID89313355
Molecular FormulaC24H40S
Molecular Weight360.65 g/mol
Exact Mass360.29
IUPAC Name(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane
SMILESC=C(C)SC1[C@H](C)C[C@H](C2=CC[C@H](C)CC2)C[C@@H]1/C(C)=C/CCCC
InChIInChI=1S/C24H40S/c1-7-8-9-10-19(5)23-16-22(21-13-11-18(4)12-14-21)15-20(6)24(23)25-17(2)3/h10,13,18,20,22-24H,2,7-9,11-12,14-16H2,1,3-6H3/b19-10+/t18-,20+,22-,23+,24?/m0/s1
InChIKeyPPMBBUSLBJBQHR-WNZZTMROSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane?
The IUPAC name of (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane (CID 89313355) is (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane.
What is the SMILES notation for (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane?
The canonical SMILES for (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane is C=C(C)SC1[C@H](C)C[C@H](C2=CC[C@H](C)CC2)C[C@@H]1/C(C)=C/CCCC.
What is the InChIKey of (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane?
The InChIKey is PPMBBUSLBJBQHR-WNZZTMROSA-N. The full InChI is InChI=1S/C24H40S/c1-7-8-9-10-19(5)23-16-22(21-13-11-18(4)12-14-21)15-20(6)24(23)25-17(2)3/h10,13,18,20,22-24H,2,7-9,11-12,14-16H2,1,3-6H3/b19-10+/t18-,20+,22-,23+,24?/m0/s1.
What are the key properties of (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane?
(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane has a molecular weight of 360.65 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane is sourced from PubChem (CID 89313355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).