(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane

C39H68S — CID 137381124

IUPAC(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane
SMILESC=CCC[C@@H]1C(CC)C2CC[C@]1(C)C(C(C)=C=CC1CCCCC1)C2(CSCC)C(C)C(C)(CCC)C(C)CC
InChIInChI=1S/C39H68S/c1-11-16-22-34-33(14-4)35-25-27-38(34,10)36(29(6)23-24-32-20-18-17-19-21-32)39(35,28-40-15-5)31(8)37(9,26-12-2)30(7)13-3/h11,24,30-36H,1,12-22,25-28H2,2-10H3/t23?,30?,31?,33?,34-,35?,36?,37?,38+,39?/m1/s1
InChIKeyKBPOTSNUPNSSCN-IJSCKFBRSA-N
MW569.04 g/mol
LogP12.55
Rot. Bonds15

About (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane

(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane (PubChem CID 137381124) has the molecular formula C39H68S and a molecular weight of 569.04 g/mol. Its IUPAC name is (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane
PubChem CID137381124
Molecular FormulaC39H68S
Molecular Weight569.04 g/mol
Exact Mass568.50
IUPAC Name(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane
SMILESC=CCC[C@@H]1C(CC)C2CC[C@]1(C)C(C(C)=C=CC1CCCCC1)C2(CSCC)C(C)C(C)(CCC)C(C)CC
InChIInChI=1S/C39H68S/c1-11-16-22-34-33(14-4)35-25-27-38(34,10)36(29(6)23-24-32-20-18-17-19-21-32)39(35,28-40-15-5)31(8)37(9,26-12-2)30(7)13-3/h11,24,30-36H,1,12-22,25-28H2,2-10H3/t23?,30?,31?,33?,34-,35?,36?,37?,38+,39?/m1/s1
InChIKeyKBPOTSNUPNSSCN-IJSCKFBRSA-N
XLogP12.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane?
The IUPAC name of (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane (CID 137381124) is (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane.
What is the SMILES notation for (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane?
The canonical SMILES for (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane is C=CCC[C@@H]1C(CC)C2CC[C@]1(C)C(C(C)=C=CC1CCCCC1)C2(CSCC)C(C)C(C)(CCC)C(C)CC.
What is the InChIKey of (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane?
The InChIKey is KBPOTSNUPNSSCN-IJSCKFBRSA-N. The full InChI is InChI=1S/C39H68S/c1-11-16-22-34-33(14-4)35-25-27-38(34,10)36(29(6)23-24-32-20-18-17-19-21-32)39(35,28-40-15-5)31(8)37(9,26-12-2)30(7)13-3/h11,24,30-36H,1,12-22,25-28H2,2-10H3/t23?,30?,31?,33?,34-,35?,36?,37?,38+,39?/m1/s1.
What are the key properties of (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane?
(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane has a molecular weight of 569.04 g/mol, XLogP of 12.55, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 137381124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).