(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione

C12H16O4 — CID 88889239

IUPAC(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione
SMILESCCC[C@H]1C2=C(CCOC1C)C(=O)OC2=O
InChIInChI=1S/C12H16O4/c1-3-4-8-7(2)15-6-5-9-10(8)12(14)16-11(9)13/h7-8H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyHWEWEHOMPLTPDY-BRFYHDHCSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds2

About (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione

(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione (PubChem CID 88889239) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione.

Molecular Properties

Compound Name(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione
PubChem CID88889239
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione
SMILESCCC[C@H]1C2=C(CCOC1C)C(=O)OC2=O
InChIInChI=1S/C12H16O4/c1-3-4-8-7(2)15-6-5-9-10(8)12(14)16-11(9)13/h7-8H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyHWEWEHOMPLTPDY-BRFYHDHCSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione?
The IUPAC name of (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione (CID 88889239) is (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione.
What is the SMILES notation for (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione?
The canonical SMILES for (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione is CCC[C@H]1C2=C(CCOC1C)C(=O)OC2=O.
What is the InChIKey of (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione?
The InChIKey is HWEWEHOMPLTPDY-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-8-7(2)15-6-5-9-10(8)12(14)16-11(9)13/h7-8H,3-6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione?
(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione has a molecular weight of 224.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione is sourced from PubChem (CID 88889239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).