methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate

C32H30O14 — CID 101251724

IUPACmethyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(O)c(-c2c(O)c(C(=O)OC)c(OC(C)=O)c3cc(OC)c(OC)cc23)c2cc(OC)c(OC)cc2c1OC(C)=O
InChIInChI=1S/C32H30O14/c1-13(33)45-29-17-11-21(41-5)19(39-3)9-15(17)23(27(35)25(29)31(37)43-7)24-16-10-20(40-4)22(42-6)12-18(16)30(46-14(2)34)26(28(24)36)32(38)44-8/h9-12,35-36H,1-8H3
InChIKeyHFKAJQSHBRAFJH-UHFFFAOYSA-N
MW638.58 g/mol
LogP4.53
Rot. Bonds9

About methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate

methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate (PubChem CID 101251724) has the molecular formula C32H30O14 and a molecular weight of 638.58 g/mol. Its IUPAC name is methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
PubChem CID101251724
Molecular FormulaC32H30O14
Molecular Weight638.58 g/mol
Exact Mass638.16
IUPAC Namemethyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(O)c(-c2c(O)c(C(=O)OC)c(OC(C)=O)c3cc(OC)c(OC)cc23)c2cc(OC)c(OC)cc2c1OC(C)=O
InChIInChI=1S/C32H30O14/c1-13(33)45-29-17-11-21(41-5)19(39-3)9-15(17)23(27(35)25(29)31(37)43-7)24-16-10-20(40-4)22(42-6)12-18(16)30(46-14(2)34)26(28(24)36)32(38)44-8/h9-12,35-36H,1-8H3
InChIKeyHFKAJQSHBRAFJH-UHFFFAOYSA-N
XLogP4.53
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 18369996
methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615814
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 1,3-diacetyloxy-6-deuterio-7-methoxynaphthalene-2-carboxylate
CID 44623678
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 19688639
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate
CID 15932246
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate (CID 101251724) is methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate is COC(=O)c1c(O)c(-c2c(O)c(C(=O)OC)c(OC(C)=O)c3cc(OC)c(OC)cc23)c2cc(OC)c(OC)cc2c1OC(C)=O.
What is the InChIKey of methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate?
The InChIKey is HFKAJQSHBRAFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O14/c1-13(33)45-29-17-11-21(41-5)19(39-3)9-15(17)23(27(35)25(29)31(37)43-7)24-16-10-20(40-4)22(42-6)12-18(16)30(46-14(2)34)26(28(24)36)32(38)44-8/h9-12,35-36H,1-8H3.
What are the key properties of methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate?
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate has a molecular weight of 638.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 101251724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).