1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one

C16H14O6 — CID 15512489

IUPAC1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc(O)c2c(c1O)Oc1c(cccc1OC)CC2=O
InChIInChI=1S/C16H14O6/c1-20-11-5-3-4-8-6-9(17)13-10(18)7-12(21-2)14(19)16(13)22-15(8)11/h3-5,7,18-19H,6H2,1-2H3
InChIKeyNBZLCDDVJJQKLF-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.65
Rot. Bonds2

About 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one

1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 15512489) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
PubChem CID15512489
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc(O)c2c(c1O)Oc1c(cccc1OC)CC2=O
InChIInChI=1S/C16H14O6/c1-20-11-5-3-4-8-6-9(17)13-10(18)7-12(21-2)14(19)16(13)22-15(8)11/h3-5,7,18-19H,6H2,1-2H3
InChIKeyNBZLCDDVJJQKLF-UHFFFAOYSA-N
XLogP2.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one (CID 15512489) is 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one is COc1cc(O)c2c(c1O)Oc1c(cccc1OC)CC2=O.
What is the InChIKey of 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is NBZLCDDVJJQKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-20-11-5-3-4-8-6-9(17)13-10(18)7-12(21-2)14(19)16(13)22-15(8)11/h3-5,7,18-19H,6H2,1-2H3.
What are the key properties of 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 302.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 15512489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).