methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate

C17H18O7 — CID 73013836

IUPACmethyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(OC(C)=O)c(OC)c(OC)cc2c1
InChIInChI=1S/C17H18O7/c1-9(18)24-16-14-10(7-13(21-3)15(16)22-4)6-11(17(19)23-5)8-12(14)20-2/h6-8H,1-5H3
InChIKeyQDJQUEVFTUMTHY-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.58
Rot. Bonds5

About methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate

methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate (PubChem CID 73013836) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
PubChem CID73013836
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namemethyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(OC(C)=O)c(OC)c(OC)cc2c1
InChIInChI=1S/C17H18O7/c1-9(18)24-16-14-10(7-13(21-3)15(16)22-4)6-11(17(19)23-5)8-12(14)20-2/h6-8H,1-5H3
InChIKeyQDJQUEVFTUMTHY-UHFFFAOYSA-N
XLogP2.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate
CID 67309506
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
methyl 6-(dimethylamino)-4-methoxynaphthalene-2-carboxylate
CID 73013849
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
CID 73013760
methyl 5,7-dimethoxy-4-propan-2-yloxynaphthalene-2-carboxylate
CID 10040709
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
CID 11358292
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
CID 5306188

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate (CID 73013836) is methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate is COC(=O)c1cc(OC)c2c(OC(C)=O)c(OC)c(OC)cc2c1.
What is the InChIKey of methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate?
The InChIKey is QDJQUEVFTUMTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-9(18)24-16-14-10(7-13(21-3)15(16)22-4)6-11(17(19)23-5)8-12(14)20-2/h6-8H,1-5H3.
What are the key properties of methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate?
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 73013836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).