2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran

C25H28O — CID 70913086

IUPAC2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran
SMILESCC1C=CC=CC1C1=CC=CC(C2C=CC3=C(C2)C2C=CCCC2O3)C1
InChIInChI=1S/C25H28O/c1-17-7-2-3-10-21(17)20-9-6-8-18(15-20)19-13-14-25-23(16-19)22-11-4-5-12-24(22)26-25/h2-4,6-11,13-14,17-19,21-22,24H,5,12,15-16H2,1H3
InChIKeyBEXRBWNJPSBZEZ-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.06
Rot. Bonds2

About 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran

2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran (PubChem CID 70913086) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran.

Molecular Properties

Compound Name2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran
PubChem CID70913086
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran
SMILESCC1C=CC=CC1C1=CC=CC(C2C=CC3=C(C2)C2C=CCCC2O3)C1
InChIInChI=1S/C25H28O/c1-17-7-2-3-10-21(17)20-9-6-8-18(15-20)19-13-14-25-23(16-19)22-11-4-5-12-24(22)26-25/h2-4,6-11,13-14,17-19,21-22,24H,5,12,15-16H2,1H3
InChIKeyBEXRBWNJPSBZEZ-UHFFFAOYSA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran?
The IUPAC name of 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran (CID 70913086) is 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran.
What is the SMILES notation for 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran?
The canonical SMILES for 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran is CC1C=CC=CC1C1=CC=CC(C2C=CC3=C(C2)C2C=CCCC2O3)C1.
What is the InChIKey of 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran?
The InChIKey is BEXRBWNJPSBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O/c1-17-7-2-3-10-21(17)20-9-6-8-18(15-20)19-13-14-25-23(16-19)22-11-4-5-12-24(22)26-25/h2-4,6-11,13-14,17-19,21-22,24H,5,12,15-16H2,1H3.
What are the key properties of 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran?
2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran has a molecular weight of 344.50 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,5a,6,7,9a-hexahydrodibenzofuran is sourced from PubChem (CID 70913086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).