(2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane

C40H58O — CID 171902187

IUPAC(2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[C@H]2O[C@@H]2C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H58O/c1-29(21-24-35-32(4)19-13-27-39(35,7)8)15-11-16-31(3)23-26-37-38(41-37)34(6)18-12-17-30(2)22-25-36-33(5)20-14-28-40(36,9)10/h11-12,15-18,21-25,34,37-38H,13-14,19-20,26-28H2,1-10H3/b16-11+,18-12+,24-21+,25-22+,29-15+,30-17+,31-23+/t34?,37-,38-/m1/s1
InChIKeyFJJMSWDMCSQRCV-NRTFNXHVSA-N
MW554.90 g/mol
LogP11.90
Rot. Bonds11

About (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane

(2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane (PubChem CID 171902187) has the molecular formula C40H58O and a molecular weight of 554.90 g/mol. Its IUPAC name is (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane
PubChem CID171902187
Molecular FormulaC40H58O
Molecular Weight554.90 g/mol
Exact Mass554.45
IUPAC Name(2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[C@H]2O[C@@H]2C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H58O/c1-29(21-24-35-32(4)19-13-27-39(35,7)8)15-11-16-31(3)23-26-37-38(41-37)34(6)18-12-17-30(2)22-25-36-33(5)20-14-28-40(36,9)10/h11-12,15-18,21-25,34,37-38H,13-14,19-20,26-28H2,1-10H3/b16-11+,18-12+,24-21+,25-22+,29-15+,30-17+,31-23+/t34?,37-,38-/m1/s1
InChIKeyFJJMSWDMCSQRCV-NRTFNXHVSA-N
XLogP11.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane?
The IUPAC name of (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane (CID 171902187) is (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane.
What is the SMILES notation for (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane?
The canonical SMILES for (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C[C@H]2O[C@@H]2C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane?
The InChIKey is FJJMSWDMCSQRCV-NRTFNXHVSA-N. The full InChI is InChI=1S/C40H58O/c1-29(21-24-35-32(4)19-13-27-39(35,7)8)15-11-16-31(3)23-26-37-38(41-37)34(6)18-12-17-30(2)22-25-36-33(5)20-14-28-40(36,9)10/h11-12,15-18,21-25,34,37-38H,13-14,19-20,26-28H2,1-10H3/b16-11+,18-12+,24-21+,25-22+,29-15+,30-17+,31-23+/t34?,37-,38-/m1/s1.
What are the key properties of (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane?
(2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane has a molecular weight of 554.90 g/mol, XLogP of 11.90, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-3-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-yl]oxirane is sourced from PubChem (CID 171902187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).