3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene

C45H58O — CID 163192278

IUPAC3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene
SMILESCOC1=CC=CC(C=Cc2ccccc2)(C2C3CC(=C(C)C2C2(C4CC5CC(=C4C)C5(C)C)CC4CC(=C2C)C4(C)C)C3(C)C)C1
InChIInChI=1S/C45H58O/c1-27-34-21-31(41(34,4)5)22-36(27)45(25-32-23-37(29(45)3)42(32,6)7)39-28(2)35-24-38(43(35,8)9)40(39)44(19-14-17-33(26-44)46-10)20-18-30-15-12-11-13-16-30/h11-20,31-32,36,38-40H,21-26H2,1-10H3
InChIKeyRXCZWYGSGGFSHC-UHFFFAOYSA-N
MW614.96 g/mol
LogP11.92
Rot. Bonds6

About 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene

3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene (PubChem CID 163192278) has the molecular formula C45H58O and a molecular weight of 614.96 g/mol. Its IUPAC name is 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene.

Molecular Properties

Compound Name3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene
PubChem CID163192278
Molecular FormulaC45H58O
Molecular Weight614.96 g/mol
Exact Mass614.45
IUPAC Name3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene
SMILESCOC1=CC=CC(C=Cc2ccccc2)(C2C3CC(=C(C)C2C2(C4CC5CC(=C4C)C5(C)C)CC4CC(=C2C)C4(C)C)C3(C)C)C1
InChIInChI=1S/C45H58O/c1-27-34-21-31(41(34,4)5)22-36(27)45(25-32-23-37(29(45)3)42(32,6)7)39-28(2)35-24-38(43(35,8)9)40(39)44(19-14-17-33(26-44)46-10)20-18-30-15-12-11-13-16-30/h11-20,31-32,36,38-40H,21-26H2,1-10H3
InChIKeyRXCZWYGSGGFSHC-UHFFFAOYSA-N
XLogP11.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene?
The IUPAC name of 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene (CID 163192278) is 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene.
What is the SMILES notation for 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene?
The canonical SMILES for 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene is COC1=CC=CC(C=Cc2ccccc2)(C2C3CC(=C(C)C2C2(C4CC5CC(=C4C)C5(C)C)CC4CC(=C2C)C4(C)C)C3(C)C)C1.
What is the InChIKey of 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene?
The InChIKey is RXCZWYGSGGFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O/c1-27-34-21-31(41(34,4)5)22-36(27)45(25-32-23-37(29(45)3)42(32,6)7)39-28(2)35-24-38(43(35,8)9)40(39)44(19-14-17-33(26-44)46-10)20-18-30-15-12-11-13-16-30/h11-20,31-32,36,38-40H,21-26H2,1-10H3.
What are the key properties of 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene?
3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene has a molecular weight of 614.96 g/mol, XLogP of 11.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene is sourced from PubChem (CID 163192278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).