methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate

C17H16O7 — CID 44623678

IUPACmethyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate
SMILES[2H]c1cc2cc(OC(C)=O)c(C(=O)OC)c(OC(C)=O)c2cc1OC
InChIInChI=1S/C17H16O7/c1-9(18)23-14-7-11-5-6-12(21-3)8-13(11)16(24-10(2)19)15(14)17(20)22-4/h5-8H,1-4H3/i6D
InChIKeyDOMQWBWAEOQVFV-RAMDWTOOSA-N
MW333.31 g/mol
LogP2.49
Rot. Bonds4

About methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate

methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate (PubChem CID 44623678) has the molecular formula C17H16O7 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate
PubChem CID44623678
Molecular FormulaC17H16O7
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Namemethyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate
SMILES[2H]c1cc2cc(OC(C)=O)c(C(=O)OC)c(OC(C)=O)c2cc1OC
InChIInChI=1S/C17H16O7/c1-9(18)23-14-7-11-5-6-12(21-3)8-13(11)16(24-10(2)19)15(14)17(20)22-4/h5-8H,1-4H3/i6D
InChIKeyDOMQWBWAEOQVFV-RAMDWTOOSA-N
XLogP2.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(6-acetyloxy-5-methoxynaphthalen-2-yl) acetate
CID 19871375
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
[3-methoxy-2-(4-methoxybenzoyl)-5-methylphenyl] acetate
CID 68984989
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate (CID 44623678) is methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate is [2H]c1cc2cc(OC(C)=O)c(C(=O)OC)c(OC(C)=O)c2cc1OC.
What is the InChIKey of methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate?
The InChIKey is DOMQWBWAEOQVFV-RAMDWTOOSA-N. The full InChI is InChI=1S/C17H16O7/c1-9(18)23-14-7-11-5-6-12(21-3)8-13(11)16(24-10(2)19)15(14)17(20)22-4/h5-8H,1-4H3/i6D.
What are the key properties of methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate?
methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate has a molecular weight of 333.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 44623678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).