2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane

C40H56O — CID 6449945

IUPAC2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2OC2/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H56O/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/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+
InChIKeyAULCUSCIZQQSMU-WDJSDFAOSA-N
MW552.89 g/mol
LogP11.82
Rot. Bonds10

About 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane

2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane (PubChem CID 6449945) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane.

Molecular Properties

Compound Name2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane
PubChem CID6449945
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2OC2/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H56O/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/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+
InChIKeyAULCUSCIZQQSMU-WDJSDFAOSA-N
XLogP11.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 511.82
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 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexene, 2-(3-ethoxy-1-buten-1-yl)-1,3,3-trimethyl-
CID 6436993
Retinyl methyl ether
CID 6436634
2-(3-Ethoxy-1-buten-1-yl)-1,3,3-trimethylcyclohexene
CID 103389
2-(9-Methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 92284
2-Hydroxy-1',2'-dihydrotorulene 1',2'-oxide
CID 87443090
Diretinyl ether
CID 10120210
2,3-Dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane
CID 54304481
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane
CID 10856657
6-methoxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
CID 12150575
2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 89234129
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
The IUPAC name of 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane (CID 6449945) is 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane.
What is the SMILES notation for 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
The canonical SMILES for 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2OC2/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
The InChIKey is AULCUSCIZQQSMU-WDJSDFAOSA-N. The full InChI is InChI=1S/C40H56O/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/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+.
What are the key properties of 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane has a molecular weight of 552.89 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane is sourced from PubChem (CID 6449945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).