8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one

C9H14O4 — CID 11769237

IUPAC8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
SMILESCOC12CCCCOC1CC(=O)O2
InChIInChI=1S/C9H14O4/c1-11-9-4-2-3-5-12-7(9)6-8(10)13-9/h7H,2-6H2,1H3
InChIKeyDVTYSUBLCKAVKB-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.85
Rot. Bonds1

About 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one

8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one (PubChem CID 11769237) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
PubChem CID11769237
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
SMILESCOC12CCCCOC1CC(=O)O2
InChIInChI=1S/C9H14O4/c1-11-9-4-2-3-5-12-7(9)6-8(10)13-9/h7H,2-6H2,1H3
InChIKeyDVTYSUBLCKAVKB-UHFFFAOYSA-N
XLogP0.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one 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

(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
10-Methyl-1,4,11-trioxaspiro[4.9]tetradecane-7,12-dione
CID 11021069
(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one
CID 11096365
(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11208013
(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
CID 11263630
Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 134928373
9-Hydroxy-2,2,7-trimethyl-3a,4,7,8,9,10,11,11a-octahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 21752996
4,5,8-Trimethoxy-10-methyloxecan-2-one
CID 57206343
(3aS,4R,7R,8S,8aR)-4-ethyl-7,8-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
CID 118284788
Methyl 2-[5-[(5-ethyl-2-oxo-1,3-dioxolan-4-yl)methyl]-2-oxo-1,3-dioxolan-4-yl]acetate
CID 169079299

Frequently Asked Questions

What is the IUPAC name of 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one?
The IUPAC name of 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one (CID 11769237) is 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one.
What is the SMILES notation for 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one?
The canonical SMILES for 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one is COC12CCCCOC1CC(=O)O2.
What is the InChIKey of 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one?
The InChIKey is DVTYSUBLCKAVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-9-4-2-3-5-12-7(9)6-8(10)13-9/h7H,2-6H2,1H3.
What are the key properties of 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one?
8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one has a molecular weight of 186.21 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one is sourced from PubChem (CID 11769237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).