8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

C16H13NO7 — CID 10019578

IUPAC8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3C2(C)C1=O
InChIInChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)
InChIKeyGEWLYFZWVLXQME-UHFFFAOYSA-N
MW331.28 g/mol
LogP0.71
Rot. Bonds2

About 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 10019578) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

Compound Name8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
PubChem CID10019578
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3C2(C)C1=O
InChIInChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)
InChIKeyGEWLYFZWVLXQME-UHFFFAOYSA-N
XLogP0.71
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea
CID 88509801
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one
CID 155567890
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,3,4,5,6-pentafluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 87502533
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627085
(9aS)-8-acetyl-N-[(2,6-dichlorophenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87503163
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2,4,6-trifluorophenyl)methyl]dibenzofuran-4-carboxamide
CID 86627117
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627121
(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one
CID 10736339
(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87502911
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]dibenzofuran-4-carboxamide
CID 86627114
(9aS)-8-acetyl-N-[[2-(difluoromethyl)naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627136

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The IUPAC name of 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 10019578) is 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.
What is the SMILES notation for 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The canonical SMILES for 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3C2(C)C1=O.
What is the InChIKey of 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
The InChIKey is GEWLYFZWVLXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23).
What are the key properties of 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?
8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 331.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 10019578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).