dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate

C20H26O9 — CID 42563978

IUPACdimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H26O9/c1-20(24)9-11(21)15(18(22)28-5)14(16(20)19(23)29-6)10-7-12(25-2)17(27-4)13(8-10)26-3/h7-8,14-16,24H,9H2,1-6H3/t14-,15+,16-,20-/m1/s1
InChIKeyBQAMOHYYSCVYEY-UIVXKWKOSA-N
MW410.42 g/mol
LogP1.10
Rot. Bonds6

About dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate

dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 42563978) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID42563978
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Namedimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H26O9/c1-20(24)9-11(21)15(18(22)28-5)14(16(20)19(23)29-6)10-7-12(25-2)17(27-4)13(8-10)26-3/h7-8,14-16,24H,9H2,1-6H3/t14-,15+,16-,20-/m1/s1
InChIKeyBQAMOHYYSCVYEY-UIVXKWKOSA-N
XLogP1.10
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate (CID 42563978) is dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is BQAMOHYYSCVYEY-UIVXKWKOSA-N. The full InChI is InChI=1S/C20H26O9/c1-20(24)9-11(21)15(18(22)28-5)14(16(20)19(23)29-6)10-7-12(25-2)17(27-4)13(8-10)26-3/h7-8,14-16,24H,9H2,1-6H3/t14-,15+,16-,20-/m1/s1.
What are the key properties of dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate?
dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 410.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 42563978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).