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

C40H56O — CID 3081795

IUPAC2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC1OC1C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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
InChIKeyAULCUSCIZQQSMU-UHFFFAOYSA-N
MW552.89 g/mol
LogP11.82
Rot. Bonds10

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

2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane (PubChem CID 3081795) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane.

Molecular Properties

Compound Name2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane
PubChem CID3081795
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC1OC1C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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
InChIKeyAULCUSCIZQQSMU-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
The IUPAC name of 2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane (CID 3081795) is 2,3-bis[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[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
The canonical SMILES for 2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC1OC1C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
The InChIKey is AULCUSCIZQQSMU-UHFFFAOYSA-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.
What are the key properties of 2,3-bis[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane?
2,3-bis[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[2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]oxirane is sourced from PubChem (CID 3081795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).