2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane

C29H32O — CID 142982007

IUPAC2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane
SMILESC=C1CCC=C1c1ccc(C2(c3cc4c(cc3C)C(C)(C)C=CC4(C)C)CO2)cc1
InChIInChI=1S/C29H32O/c1-19-8-7-9-23(19)21-10-12-22(13-11-21)29(18-30-29)24-17-26-25(16-20(24)2)27(3,4)14-15-28(26,5)6/h9-17H,1,7-8,18H2,2-6H3
InChIKeyXTLFPBAKVYFBDS-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.13
Rot. Bonds3

About 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane

2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane (PubChem CID 142982007) has the molecular formula C29H32O and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane.

Molecular Properties

Compound Name2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane
PubChem CID142982007
Molecular FormulaC29H32O
Molecular Weight396.57 g/mol
Exact Mass396.25
IUPAC Name2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane
SMILESC=C1CCC=C1c1ccc(C2(c3cc4c(cc3C)C(C)(C)C=CC4(C)C)CO2)cc1
InChIInChI=1S/C29H32O/c1-19-8-7-9-23(19)21-10-12-22(13-11-21)29(18-30-29)24-17-26-25(16-20(24)2)27(3,4)14-15-28(26,5)6/h9-17H,1,7-8,18H2,2-6H3
InChIKeyXTLFPBAKVYFBDS-UHFFFAOYSA-N
XLogP7.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane?
The IUPAC name of 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane (CID 142982007) is 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane.
What is the SMILES notation for 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane?
The canonical SMILES for 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane is C=C1CCC=C1c1ccc(C2(c3cc4c(cc3C)C(C)(C)C=CC4(C)C)CO2)cc1.
What is the InChIKey of 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane?
The InChIKey is XTLFPBAKVYFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O/c1-19-8-7-9-23(19)21-10-12-22(13-11-21)29(18-30-29)24-17-26-25(16-20(24)2)27(3,4)14-15-28(26,5)6/h9-17H,1,7-8,18H2,2-6H3.
What are the key properties of 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane?
2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane has a molecular weight of 396.57 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylidenecyclopenten-1-yl)phenyl]-2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)oxirane is sourced from PubChem (CID 142982007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).