3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran

C15H20O — CID 102096934

IUPAC3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran
SMILESCC1COC2CCCCC12c1ccccc1
InChIInChI=1S/C15H20O/c1-12-11-16-14-9-5-6-10-15(12,14)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3
InChIKeySILRRJTUDBMSSN-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.53
Rot. Bonds1

About 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran

3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran (PubChem CID 102096934) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran
PubChem CID102096934
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran
SMILESCC1COC2CCCCC12c1ccccc1
InChIInChI=1S/C15H20O/c1-12-11-16-14-9-5-6-10-15(12,14)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3
InChIKeySILRRJTUDBMSSN-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran?
The IUPAC name of 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran (CID 102096934) is 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran.
What is the SMILES notation for 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran?
The canonical SMILES for 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran is CC1COC2CCCCC12c1ccccc1.
What is the InChIKey of 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran?
The InChIKey is SILRRJTUDBMSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-12-11-16-14-9-5-6-10-15(12,14)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3.
What are the key properties of 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran?
3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran has a molecular weight of 216.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3a-phenyl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 102096934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).