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

C18H20O3 — CID 134960487

IUPAC(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C/COCc1ccccc1)CO2
InChIInChI=1S/C18H20O3/c1-18-9-7-16(19)11-17(18)15(13-21-18)8-10-20-12-14-5-3-2-4-6-14/h2-9,17H,10-13H2,1H3/b15-8+/t17-,18-/m0/s1
InChIKeyWNQNOSIUQGQFKH-WDIWZDMCSA-N
MW284.35 g/mol
LogP3.06
Rot. Bonds4

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

(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134960487) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134960487
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C/COCc1ccccc1)CO2
InChIInChI=1S/C18H20O3/c1-18-9-7-16(19)11-17(18)15(13-21-18)8-10-20-12-14-5-3-2-4-6-14/h2-9,17H,10-13H2,1H3/b15-8+/t17-,18-/m0/s1
InChIKeyWNQNOSIUQGQFKH-WDIWZDMCSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one (CID 134960487) is (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one is C[C@]12C=CC(=O)C[C@H]1/C(=C/COCc1ccccc1)CO2.
What is the InChIKey of (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is WNQNOSIUQGQFKH-WDIWZDMCSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-9-7-16(19)11-17(18)15(13-21-18)8-10-20-12-14-5-3-2-4-6-14/h2-9,17H,10-13H2,1H3/b15-8+/t17-,18-/m0/s1.
What are the key properties of (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 284.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134960487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).