dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate

C38H38O10 — CID 25137109

IUPACdimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OCc3ccccc3)c(OC)c2[C@@H](c2cc(OC)c(OCc3ccccc3)c(OC)c2)[C@@H]1C(=O)OC
InChIInChI=1S/C38H38O10/c1-41-28-19-26(20-29(42-2)34(28)47-21-23-13-9-7-10-14-23)31-32-25(17-27(37(39)45-5)33(31)38(40)46-6)18-30(43-3)35(36(32)44-4)48-22-24-15-11-8-12-16-24/h7-20,31,33H,21-22H2,1-6H3/t31-,33-/m1/s1
InChIKeyCZEREVVPLIHTMS-ZQWAWDFXSA-N
MW654.71 g/mol
LogP6.37
Rot. Bonds13

About dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate

dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate (PubChem CID 25137109) has the molecular formula C38H38O10 and a molecular weight of 654.71 g/mol. Its IUPAC name is dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
PubChem CID25137109
Molecular FormulaC38H38O10
Molecular Weight654.71 g/mol
Exact Mass654.25
IUPAC Namedimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1=Cc2cc(OC)c(OCc3ccccc3)c(OC)c2[C@@H](c2cc(OC)c(OCc3ccccc3)c(OC)c2)[C@@H]1C(=O)OC
InChIInChI=1S/C38H38O10/c1-41-28-19-26(20-29(42-2)34(28)47-21-23-13-9-7-10-14-23)31-32-25(17-27(37(39)45-5)33(31)38(40)46-6)18-30(43-3)35(36(32)44-4)48-22-24-15-11-8-12-16-24/h7-20,31,33H,21-22H2,1-6H3/t31-,33-/m1/s1
InChIKeyCZEREVVPLIHTMS-ZQWAWDFXSA-N
XLogP6.37
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate with MolForge

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Related Compounds

methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 162877683
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529584
methyl (4S)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1329184
1-(1,4,6,8-tetramethoxy-5-phenylmethoxynaphthalen-2-yl)ethanone
CID 11596386
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
(1R,2S)-1-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
CID 134848904
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate (CID 25137109) is dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate is COC(=O)C1=Cc2cc(OC)c(OCc3ccccc3)c(OC)c2[C@@H](c2cc(OC)c(OCc3ccccc3)c(OC)c2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate?
The InChIKey is CZEREVVPLIHTMS-ZQWAWDFXSA-N. The full InChI is InChI=1S/C38H38O10/c1-41-28-19-26(20-29(42-2)34(28)47-21-23-13-9-7-10-14-23)31-32-25(17-27(37(39)45-5)33(31)38(40)46-6)18-30(43-3)35(36(32)44-4)48-22-24-15-11-8-12-16-24/h7-20,31,33H,21-22H2,1-6H3/t31-,33-/m1/s1.
What are the key properties of dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate?
dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate has a molecular weight of 654.71 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 25137109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).