1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone

C12H12O4 — CID 56600680

IUPAC1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone
SMILESCC(=O)C1(O)C=Cc2cccc(O)c2CO1
InChIInChI=1S/C12H12O4/c1-8(13)12(15)6-5-9-3-2-4-11(14)10(9)7-16-12/h2-6,14-15H,7H2,1H3
InChIKeyKBJPQCHSYKRGBW-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.21
Rot. Bonds1

About 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone

1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone (PubChem CID 56600680) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone
PubChem CID56600680
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone
SMILESCC(=O)C1(O)C=Cc2cccc(O)c2CO1
InChIInChI=1S/C12H12O4/c1-8(13)12(15)6-5-9-3-2-4-11(14)10(9)7-16-12/h2-6,14-15H,7H2,1H3
InChIKeyKBJPQCHSYKRGBW-UHFFFAOYSA-N
XLogP1.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cladoacetal A
CID 636736
Xylarinol A
CID 42603801
Trichoether B
CID 86765266
2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
CID 86765278
Penicipyran A
CID 139590414
Cladoacetal B
CID 11052726
2-[(3E,5E)-hepta-3,5-dienyl]-3-(methoxymethyl)benzene-1,4-diol
CID 72708617
Benzophomopsin A
CID 44513691
Sordariolone
CID 101417746
Penicibenzoxepinol
CID 101883288
Penicisochroman K
CID 139583289
Aspergentisyl B
CID 139586345

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone?
The IUPAC name of 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone (CID 56600680) is 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone.
What is the SMILES notation for 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone?
The canonical SMILES for 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone is CC(=O)C1(O)C=Cc2cccc(O)c2CO1.
What is the InChIKey of 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone?
The InChIKey is KBJPQCHSYKRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(13)12(15)6-5-9-3-2-4-11(14)10(9)7-16-12/h2-6,14-15H,7H2,1H3.
What are the key properties of 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone?
1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone has a molecular weight of 220.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-dihydroxy-1H-2-benzoxepin-3-yl)ethanone is sourced from PubChem (CID 56600680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).