(2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane

C40H66O — CID 137331533

IUPAC(2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane
SMILESCC1=CCCC(C)(C)[C@H]1CCC(C)CCC/C(C)=C/[C@H]1O[C@H]1CC(C)CC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C40H66O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h15,20-21,23,28,30-31,36-38H,11-14,16-19,22,24-27H2,1-10H3/b23-21+,29-15+,32-28+/t30?,31?,36-,37-,38+/m0/s1
InChIKeyJQIVRVTYZUPKMX-HHHWUHHUSA-N
MW562.97 g/mol
LogP12.50
Rot. Bonds15

About (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane

(2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane (PubChem CID 137331533) has the molecular formula C40H66O and a molecular weight of 562.97 g/mol. Its IUPAC name is (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane
PubChem CID137331533
Molecular FormulaC40H66O
Molecular Weight562.97 g/mol
Exact Mass562.51
IUPAC Name(2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane
SMILESCC1=CCCC(C)(C)[C@H]1CCC(C)CCC/C(C)=C/[C@H]1O[C@H]1CC(C)CC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C40H66O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h15,20-21,23,28,30-31,36-38H,11-14,16-19,22,24-27H2,1-10H3/b23-21+,29-15+,32-28+/t30?,31?,36-,37-,38+/m0/s1
InChIKeyJQIVRVTYZUPKMX-HHHWUHHUSA-N
XLogP12.50
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane?
The IUPAC name of (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane (CID 137331533) is (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane.
What is the SMILES notation for (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane?
The canonical SMILES for (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane is CC1=CCCC(C)(C)[C@H]1CCC(C)CCC/C(C)=C/[C@H]1O[C@H]1CC(C)CC/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane?
The InChIKey is JQIVRVTYZUPKMX-HHHWUHHUSA-N. The full InChI is InChI=1S/C40H66O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h15,20-21,23,28,30-31,36-38H,11-14,16-19,22,24-27H2,1-10H3/b23-21+,29-15+,32-28+/t30?,31?,36-,37-,38+/m0/s1.
What are the key properties of (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane?
(2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane has a molecular weight of 562.97 g/mol, XLogP of 12.50, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dienyl]-3-[(E)-2,6-dimethyl-8-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]oct-1-enyl]oxirane is sourced from PubChem (CID 137331533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).