methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate

C23H26O7 — CID 102228908

IUPACmethyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1CO
InChIInChI=1S/C23H26O7/c1-26-18-7-6-13(9-19(18)27-2)22-15-11-21(29-4)20(28-3)10-14(15)8-16(17(22)12-24)23(25)30-5/h6-11,17,22,24H,12H2,1-5H3/t17-,22-/m1/s1
InChIKeyOEELNGZINQRZQU-VGOFRKELSA-N
MW414.45 g/mol
LogP3.03
Rot. Bonds7

About methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate

methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 102228908) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
PubChem CID102228908
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Namemethyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1CO
InChIInChI=1S/C23H26O7/c1-26-18-7-6-13(9-19(18)27-2)22-15-11-21(29-4)20(28-3)10-14(15)8-16(17(22)12-24)23(25)30-5/h6-11,17,22,24H,12H2,1-5H3/t17-,22-/m1/s1
InChIKeyOEELNGZINQRZQU-VGOFRKELSA-N
XLogP3.03
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 162877683
[(1S,2R)-3-benzoyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dihydronaphthalen-1-yl]-phenylmethanone
CID 71561880
[(1S,2R)-7-acetyloxy-1-(4-acetyloxy-3-methoxyphenyl)-3-formyl-6-methoxy-1,2-dihydronaphthalen-2-yl] acetate
CID 24739267
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate
CID 99947252
(1S,2R)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
CID 71448964
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 91885026
4-(3,4-dimethoxyphenyl)-6-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydropyridine-3-carboxylic acid
CID 57075019
1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023346

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate (CID 102228908) is methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1=Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1CO.
What is the InChIKey of methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is OEELNGZINQRZQU-VGOFRKELSA-N. The full InChI is InChI=1S/C23H26O7/c1-26-18-7-6-13(9-19(18)27-2)22-15-11-21(29-4)20(28-3)10-14(15)8-16(17(22)12-24)23(25)30-5/h6-11,17,22,24H,12H2,1-5H3/t17-,22-/m1/s1.
What are the key properties of methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate?
methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 102228908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).