(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione

C11H14O4 — CID 162984061

IUPAC(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
SMILESCC[C@H]1CCC(=O)C2=C(O1)[C@@H](C)OC2=O
InChIInChI=1S/C11H14O4/c1-3-7-4-5-8(12)9-10(15-7)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyWZCINOZWJGKJQI-RQJHMYQMSA-N
MW210.23 g/mol
LogP1.34
Rot. Bonds1

About (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione

(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione (PubChem CID 162984061) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione.

Molecular Properties

Compound Name(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
PubChem CID162984061
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
SMILESCC[C@H]1CCC(=O)C2=C(O1)[C@@H](C)OC2=O
InChIInChI=1S/C11H14O4/c1-3-7-4-5-8(12)9-10(15-7)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyWZCINOZWJGKJQI-RQJHMYQMSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 54715093
2-[(2R)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
CID 163031854
Propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate
CID 134857669
Ethyl 5-methyl-2-(2-oxopropyl)-2,3-dihydrofuran-4-carboxylate
CID 101224908
Viridicatic acid
CID 54693539
2-(4-butanoyl-3-oxido-5-oxo-2H-furan-2-yl)acetate
CID 21676397
2-(5,6-Dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid
CID 162920814
Ethyl 5-butyl-2-methyl-4-oxofuran-3-carboxylate
CID 19778719
Ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate
CID 19910942
sodium 5-oxo-4-undecanoyl-2H-furan-3-olate
CID 20645667
Ethyl 5-hexyl-2-methyl-4-oxofuran-3-carboxylate
CID 21465721
2-(6'-Carbethoxyhexyl)-3-methoxy-4-acetoxy-2-cyclopenten-1-one
CID 21541484

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione?
The IUPAC name of (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione (CID 162984061) is (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione.
What is the SMILES notation for (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione?
The canonical SMILES for (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione is CC[C@H]1CCC(=O)C2=C(O1)[C@@H](C)OC2=O.
What is the InChIKey of (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione?
The InChIKey is WZCINOZWJGKJQI-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-7-4-5-8(12)9-10(15-7)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione?
(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione has a molecular weight of 210.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione is sourced from PubChem (CID 162984061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).