3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one

C14H12O4 — CID 174284227

IUPAC3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one
SMILESO=C1OCc2cc(O)ccc2C2=C1CC(O)C=C2
InChIInChI=1S/C14H12O4/c15-9-1-3-11-8(5-9)7-18-14(17)13-6-10(16)2-4-12(11)13/h1-5,10,15-16H,6-7H2
InChIKeyDAFRFJVALLNMAR-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.52
Rot. Bonds

About 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one

3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one (PubChem CID 174284227) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one.

Molecular Properties

Compound Name3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one
PubChem CID174284227
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one
SMILESO=C1OCc2cc(O)ccc2C2=C1CC(O)C=C2
InChIInChI=1S/C14H12O4/c15-9-1-3-11-8(5-9)7-18-14(17)13-6-10(16)2-4-12(11)13/h1-5,10,15-16H,6-7H2
InChIKeyDAFRFJVALLNMAR-UHFFFAOYSA-N
XLogP1.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one?
The IUPAC name of 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one (CID 174284227) is 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one.
What is the SMILES notation for 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one?
The canonical SMILES for 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one is O=C1OCc2cc(O)ccc2C2=C1CC(O)C=C2.
What is the InChIKey of 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one?
The InChIKey is DAFRFJVALLNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-9-1-3-11-8(5-9)7-18-14(17)13-6-10(16)2-4-12(11)13/h1-5,10,15-16H,6-7H2.
What are the key properties of 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one?
3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one has a molecular weight of 244.25 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-8,9-dihydro-5H-benzo[d][2]benzoxepin-7-one is sourced from PubChem (CID 174284227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).