3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one

C10H12O3 — CID 11564560

IUPAC3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one
SMILESCC1=CCC2=C(OC1)C(C)OC2=O
InChIInChI=1S/C10H12O3/c1-6-3-4-8-9(12-5-6)7(2)13-10(8)11/h3,7H,4-5H2,1-2H3
InChIKeyGMHRGCMRMQZRQS-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds

About 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one

3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one (PubChem CID 11564560) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one.

Molecular Properties

Compound Name3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one
PubChem CID11564560
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one
SMILESCC1=CCC2=C(OC1)C(C)OC2=O
InChIInChI=1S/C10H12O3/c1-6-3-4-8-9(12-5-6)7(2)13-10(8)11/h3,7H,4-5H2,1-2H3
InChIKeyGMHRGCMRMQZRQS-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-prop-2-enyl-2H-furan-5-one
CID 14200711
2,4-diethyl-2H-furan-5-one
CID 68023935
ethyl (2Z)-2-ethylidene-5-methyl-3H-furan-4-carboxylate
CID 10856120
[(2R)-2-[(Z)-but-2-en-2-yl]-5-oxo-2H-furan-3-yl] acetate
CID 102186233
5-oxo-4-prop-2-enyl-2H-furan-3-olate
CID 134830830
(2S)-4-but-2-enyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 134855300
4-Hydroxy-3-(3-methylbut-2-en-1-yl)furan-2(5H)-one
CID 54714460
2-methyl-3-propan-2-yloxy-2H-furan-5-one
CID 10678466
2(5H)-Furanone, 4-[(3,4-dimethyl-3-pentenyl)oxy]-
CID 11194922
8-Ethoxy-3,8-dimethyl-2,5-dihydrofuro[3,4-b]oxepin-6-one
CID 11572114
Ffvzdrodvldxoy-uhfffaoysa-
CID 11586438
Iqibandkpvdtga-uhfffaoysa-
CID 11665464

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
The IUPAC name of 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one (CID 11564560) is 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one.
What is the SMILES notation for 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
The canonical SMILES for 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one is CC1=CCC2=C(OC1)C(C)OC2=O.
What is the InChIKey of 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
The InChIKey is GMHRGCMRMQZRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-3-4-8-9(12-5-6)7(2)13-10(8)11/h3,7H,4-5H2,1-2H3.
What are the key properties of 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one?
3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one has a molecular weight of 180.20 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5,8-dihydro-2H-furo[3,4-b]oxepin-6-one is sourced from PubChem (CID 11564560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).