(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione

C20H24O5 — CID 11739432

IUPAC(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCCO[C@H]1C=C[C@@](C)(CCOCc2ccccc2)[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C20H24O5/c1-3-24-15-9-10-20(2,17-16(15)18(21)25-19(17)22)11-12-23-13-14-7-5-4-6-8-14/h4-10,15-17H,3,11-13H2,1-2H3/t15-,16-,17+,20-/m0/s1
InChIKeySZYFMJDHLXIAGY-LJCCNALRSA-N
MW344.41 g/mol
LogP2.89
Rot. Bonds7

About (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione

(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 11739432) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID11739432
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCCO[C@H]1C=C[C@@](C)(CCOCc2ccccc2)[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C20H24O5/c1-3-24-15-9-10-20(2,17-16(15)18(21)25-19(17)22)11-12-23-13-14-7-5-4-6-8-14/h4-10,15-17H,3,11-13H2,1-2H3/t15-,16-,17+,20-/m0/s1
InChIKeySZYFMJDHLXIAGY-LJCCNALRSA-N
XLogP2.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methylbenzoate
CID 11633192
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate
CID 11661464
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-methylbenzoate
CID 11668995
[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164611839
Methyl 5-oxo-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837631
Methyl 5-oxo-2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 49837632
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 5-oxo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylate
CID 57396062
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Sodium 5-oxo-2-phenyloxolane-3-carboxylate
CID 23708902

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione (CID 11739432) is (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione is CCO[C@H]1C=C[C@@](C)(CCOCc2ccccc2)[C@H]2C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is SZYFMJDHLXIAGY-LJCCNALRSA-N. The full InChI is InChI=1S/C20H24O5/c1-3-24-15-9-10-20(2,17-16(15)18(21)25-19(17)22)11-12-23-13-14-7-5-4-6-8-14/h4-10,15-17H,3,11-13H2,1-2H3/t15-,16-,17+,20-/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione?
(3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 344.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-4-ethoxy-7-methyl-7-(2-phenylmethoxyethyl)-4,7a-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 11739432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).