(3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one

C18H16O2 — CID 134960490

IUPAC(3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C/C#Cc1ccccc1)CO2
InChIInChI=1S/C18H16O2/c1-18-11-10-16(19)12-17(18)15(13-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-11,17H,12-13H2,1H3/b15-9+/t17-,18-/m0/s1
InChIKeyFJYDGDZWVOQWHS-JGOZWYLPSA-N
MW264.32 g/mol
LogP2.90
Rot. Bonds

About (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one

(3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134960490) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134960490
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C/C#Cc1ccccc1)CO2
InChIInChI=1S/C18H16O2/c1-18-11-10-16(19)12-17(18)15(13-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-11,17H,12-13H2,1H3/b15-9+/t17-,18-/m0/s1
InChIKeyFJYDGDZWVOQWHS-JGOZWYLPSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one (CID 134960490) is (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one is C[C@]12C=CC(=O)C[C@H]1/C(=C/C#Cc1ccccc1)CO2.
What is the InChIKey of (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is FJYDGDZWVOQWHS-JGOZWYLPSA-N. The full InChI is InChI=1S/C18H16O2/c1-18-11-10-16(19)12-17(18)15(13-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-11,17H,12-13H2,1H3/b15-9+/t17-,18-/m0/s1.
What are the key properties of (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 264.32 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-7a-methyl-3-(3-phenylprop-2-ynylidene)-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134960490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).