3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one

C12H12O3 — CID 609166

IUPAC3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one
SMILESO=C1CCCc2cc3c(cc2O1)OCC3
InChIInChI=1S/C12H12O3/c13-12-3-1-2-8-6-9-4-5-14-10(9)7-11(8)15-12/h6-7H,1-5H2
InChIKeyYCQCEUKVXJPVCP-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.86
Rot. Bonds

About 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one

3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one (PubChem CID 609166) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one.

Molecular Properties

Compound Name3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one
PubChem CID609166
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one
SMILESO=C1CCCc2cc3c(cc2O1)OCC3
InChIInChI=1S/C12H12O3/c13-12-3-1-2-8-6-9-4-5-14-10(9)7-11(8)15-12/h6-7H,1-5H2
InChIKeyYCQCEUKVXJPVCP-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,6,7-tetrahydropyrano[3,2-g]chromene-2,8-dione
CID 612770
3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
CID 609172
6-methoxy-2,3,5,6-tetrahydrofuro[3,2-g]chromen-7-one
CID 57109918
oxane-2,6-dione;hydrofluoride
CID 158320792
7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
CID 115015562
2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
CID 165353041
(2,6-13C2)oxane-2,6-dione
CID 45039353
(NE)-N-(3,6,7,8-tetrahydro-2H-benzo[f][1]benzofuran-5-ylidene)hydroxylamine
CID 14234823
7-amino-4,6,7,8-tetrahydro-3H-cyclopenta[g]chromen-2-one
CID 171725898
oxane-2,6-dione;oxolan-2-one
CID 87464853
6-fluoro-2,3-dihydrochromen-4-one;6-fluoro-3,4-dihydrochromen-2-one
CID 53405064
6,7-di(propan-2-yl)-3,4-dihydrochromen-2-one
CID 23405122

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one?
The IUPAC name of 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one (CID 609166) is 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one.
What is the SMILES notation for 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one?
The canonical SMILES for 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one is O=C1CCCc2cc3c(cc2O1)OCC3.
What is the InChIKey of 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one?
The InChIKey is YCQCEUKVXJPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-12-3-1-2-8-6-9-4-5-14-10(9)7-11(8)15-12/h6-7H,1-5H2.
What are the key properties of 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one?
3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one has a molecular weight of 204.22 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one is sourced from PubChem (CID 609166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).