1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one

C13H12O5 — CID 162845090

IUPAC1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one
SMILESCC(=O)C12OC1(C)C(O)c1cccc(O)c1C2=O
InChIInChI=1S/C13H12O5/c1-6(14)13-11(17)9-7(4-3-5-8(9)15)10(16)12(13,2)18-13/h3-5,10,15-16H,1-2H3
InChIKeyLGWHJCRVCDFIPB-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.74
Rot. Bonds1

About 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one

1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one (PubChem CID 162845090) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one
PubChem CID162845090
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one
SMILESCC(=O)C12OC1(C)C(O)c1cccc(O)c1C2=O
InChIInChI=1S/C13H12O5/c1-6(14)13-11(17)9-7(4-3-5-8(9)15)10(16)12(13,2)18-13/h3-5,10,15-16H,1-2H3
InChIKeyLGWHJCRVCDFIPB-UHFFFAOYSA-N
XLogP0.74
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione
CID 163062596
(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione
CID 53483701
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 57383997
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 95931194
(2S,4R)-2,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 11275563
7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
CID 5079136
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
4-hydroxy-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid
CID 66899718
[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride
CID 10711734

Frequently Asked Questions

What is the IUPAC name of 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one?
The IUPAC name of 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one (CID 162845090) is 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one?
The canonical SMILES for 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one is CC(=O)C12OC1(C)C(O)c1cccc(O)c1C2=O.
What is the InChIKey of 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one?
The InChIKey is LGWHJCRVCDFIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-6(14)13-11(17)9-7(4-3-5-8(9)15)10(16)12(13,2)18-13/h3-5,10,15-16H,1-2H3.
What are the key properties of 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one?
1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one has a molecular weight of 248.23 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 162845090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).