methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate

C18H28O8 — CID 10499519

IUPACmethyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C[C@@H]1C(=O)[C@@](C)(C(=O)OC)CC[C@@]1(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28O8/c1-16(2,3)26-13(20)10-18(23)8-7-17(4,15(22)25-6)14(21)11(18)9-12(19)24-5/h11,23H,7-10H2,1-6H3/t11-,17+,18-/m1/s1
InChIKeyZTTWFDGJVNLTLX-CNOZUTPLSA-N
MW372.41 g/mol
LogP1.17
Rot. Bonds5

About methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate

methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 10499519) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate
PubChem CID10499519
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namemethyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C[C@@H]1C(=O)[C@@](C)(C(=O)OC)CC[C@@]1(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28O8/c1-16(2,3)26-13(20)10-18(23)8-7-17(4,15(22)25-6)14(21)11(18)9-12(19)24-5/h11,23H,7-10H2,1-6H3/t11-,17+,18-/m1/s1
InChIKeyZTTWFDGJVNLTLX-CNOZUTPLSA-N
XLogP1.17
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

Diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3696007
Diethyl 4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4364920
[3-Hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate
CID 57158292
methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
Diethyl 4-hydroxy-2-isopropyl-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
CID 129747089
Diethyl 4-hydroxy-4-methyl-6-oxo-2-propyl-cyclohexane-1,3-dicarboxylate
CID 129747098
Diisopropyl 6-hydroxy-6-methyl-4-oxocyclohexane-1,3-dicarboxylate
CID 129755059
dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate
CID 139038868
trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate
CID 139054519
Ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate
CID 135010854
Bicyclo[2.2.2]octane-2,3-dicarboxylic acid, 1-hydroxy-8,8-dimethyl-5-oxo-, dimethyl ester
CID 580725
cis-diethyl (3R,4S)-3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
CID 15438724

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate (CID 10499519) is methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate is COC(=O)C[C@@H]1C(=O)[C@@](C)(C(=O)OC)CC[C@@]1(O)CC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is ZTTWFDGJVNLTLX-CNOZUTPLSA-N. The full InChI is InChI=1S/C18H28O8/c1-16(2,3)26-13(20)10-18(23)8-7-17(4,15(22)25-6)14(21)11(18)9-12(19)24-5/h11,23H,7-10H2,1-6H3/t11-,17+,18-/m1/s1.
What are the key properties of methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate?
methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-4-hydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10499519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).