3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione

C13H12O5 — CID 56934156

IUPAC3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCOc1ccc2c(c1OC)C(=O)C1OC1(C)C2=O
InChIInChI=1S/C13H12O5/c1-13-11(15)6-4-5-7(16-2)10(17-3)8(6)9(14)12(13)18-13/h4-5,12H,1-3H3
InChIKeyAVMCQWJDNHAOCJ-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.24
Rot. Bonds2

About 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione

3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 56934156) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID56934156
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCOc1ccc2c(c1OC)C(=O)C1OC1(C)C2=O
InChIInChI=1S/C13H12O5/c1-13-11(15)6-4-5-7(16-2)10(17-3)8(6)9(14)12(13)18-13/h4-5,12H,1-3H3
InChIKeyAVMCQWJDNHAOCJ-UHFFFAOYSA-N
XLogP1.24
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetramethoxy-5H-benzo[7]annulen-5-one
CID 234873
1,2-Dimethoxyanthracene-9,10-Dione
CID 4217712
6-Hydroxy-1a-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
CID 71348507
(1aS,7aR)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 70685624
1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 90667531
1,2-Dimethoxy-6-methyl-anthracene-9,10-dione
CID 71593667
2-Acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione
CID 11098601
5,6-Dimethoxy-2-methylnaphthalene-1,4-dione
CID 13412783
3-O-Demethyl-5,6-O-dimethylmalvone A
CID 57400772
Urnucratin B
CID 71461794
EI-1507-1
CID 9906583
Trimethoxyanthraquinone
CID 12697029

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione (CID 56934156) is 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione is COc1ccc2c(c1OC)C(=O)C1OC1(C)C2=O.
What is the InChIKey of 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is AVMCQWJDNHAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-13-11(15)6-4-5-7(16-2)10(17-3)8(6)9(14)12(13)18-13/h4-5,12H,1-3H3.
What are the key properties of 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 248.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 56934156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).