3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one

C13H8O5 — CID 58652990

IUPAC3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one
SMILESO=C1Oc2cc(O)ccc2Oc2cc(O)ccc21
InChIInChI=1S/C13H8O5/c14-7-1-3-9-11(5-7)17-10-4-2-8(15)6-12(10)18-13(9)16/h1-6,14-15H
InChIKeyHKRBIJPAPPLWGG-UHFFFAOYSA-N
MW244.20 g/mol
LogP2.42
Rot. Bonds

About 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one

3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one (PubChem CID 58652990) has the molecular formula C13H8O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one
PubChem CID58652990
Molecular FormulaC13H8O5
Molecular Weight244.20 g/mol
Exact Mass244.04
IUPAC Name3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one
SMILESO=C1Oc2cc(O)ccc2Oc2cc(O)ccc21
InChIInChI=1S/C13H8O5/c14-7-1-3-9-11(5-7)17-10-4-2-8(15)6-12(10)18-13(9)16/h1-6,14-15H
InChIKeyHKRBIJPAPPLWGG-UHFFFAOYSA-N
XLogP2.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one (CID 58652990) is 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one is O=C1Oc2cc(O)ccc2Oc2cc(O)ccc21.
What is the InChIKey of 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is HKRBIJPAPPLWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5/c14-7-1-3-9-11(5-7)17-10-4-2-8(15)6-12(10)18-13(9)16/h1-6,14-15H.
What are the key properties of 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one?
3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 244.20 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 58652990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).