cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate

C25H28O7 — CID 11112989

IUPACcis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28O7/c1-29-18-13-17(14-19(15-18)30-2)23(22(26)16-9-5-4-6-10-16)32-25(28)21-12-8-7-11-20(21)24(27)31-3/h4-6,9-10,13-15,20-21,23H,7-8,11-12H2,1-3H3/t20-,21+,23?/m1/s1
InChIKeyFREVGYQFWKKWBS-VXVSGHKGSA-N
MW440.49 g/mol
LogP4.15
Rot. Bonds8

About cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate

cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate (PubChem CID 11112989) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate
PubChem CID11112989
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Namecis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28O7/c1-29-18-13-17(14-19(15-18)30-2)23(22(26)16-9-5-4-6-10-16)32-25(28)21-12-8-7-11-20(21)24(27)31-3/h4-6,9-10,13-15,20-21,23H,7-8,11-12H2,1-3H3/t20-,21+,23?/m1/s1
InChIKeyFREVGYQFWKKWBS-VXVSGHKGSA-N
XLogP4.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10384774
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CID 60166223

Frequently Asked Questions

What is the IUPAC name of cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate (CID 11112989) is cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate is COC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1.
What is the InChIKey of cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
The InChIKey is FREVGYQFWKKWBS-VXVSGHKGSA-N. The full InChI is InChI=1S/C25H28O7/c1-29-18-13-17(14-19(15-18)30-2)23(22(26)16-9-5-4-6-10-16)32-25(28)21-12-8-7-11-20(21)24(27)31-3/h4-6,9-10,13-15,20-21,23H,7-8,11-12H2,1-3H3/t20-,21+,23?/m1/s1.
What are the key properties of cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate?
cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate has a molecular weight of 440.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2-O-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] 1-O-methyl (1R,2S)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11112989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).