methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate

C27H30O9 — CID 19688665

IUPACmethyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(=O)C(C)C)c(O)c2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30O9/c1-13(2)23(28)22-21(27(30)36-8)19(14-9-10-16(31-3)17(11-14)32-4)20-15(24(22)29)12-18(33-5)25(34-6)26(20)35-7/h9-13,29H,1-8H3
InChIKeyKWSOILCRBSAWIF-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.88
Rot. Bonds9

About methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate

methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate (PubChem CID 19688665) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate
PubChem CID19688665
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Namemethyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(=O)C(C)C)c(O)c2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30O9/c1-13(2)23(28)22-21(27(30)36-8)19(14-9-10-16(31-3)17(11-14)32-4)20-15(24(22)29)12-18(33-5)25(34-6)26(20)35-7/h9-13,29H,1-8H3
InChIKeyKWSOILCRBSAWIF-UHFFFAOYSA-N
XLogP4.88
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 19688639
2-O-ethyl 3-O-methyl 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxynaphthalene-2,3-dicarboxylate
CID 10368697
methyl 3-(3-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 15337358
1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one
CID 142004809
methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate
CID 155067249
2-O-(diethylamino) 3-O-methyl 4-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-1-phenylmethoxynaphthalene-2,3-dicarboxylate
CID 10770327
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
10-(3,4-dimethoxyphenyl)-9-hydroxy-5,6,7-trimethoxy-3,4-dihydro-2H-anthracen-1-one
CID 19688731
methyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 18369996
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate (CID 19688665) is methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate is COC(=O)c1c(C(=O)C(C)C)c(O)c2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate?
The InChIKey is KWSOILCRBSAWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O9/c1-13(2)23(28)22-21(27(30)36-8)19(14-9-10-16(31-3)17(11-14)32-4)20-15(24(22)29)12-18(33-5)25(34-6)26(20)35-7/h9-13,29H,1-8H3.
What are the key properties of methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate?
methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate has a molecular weight of 498.53 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate is sourced from PubChem (CID 19688665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).