dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate

C16H24O8 — CID 139038868

IUPACdimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@](O)(CC(=O)OC(C)(C)C)C[C@@H]1C(=O)OC
InChIInChI=1S/C16H24O8/c1-15(2,3)24-12(18)8-16(21)7-10(14(20)23-5)9(6-11(16)17)13(19)22-4/h9-10,21H,6-8H2,1-5H3/t9-,10-,16+/m0/s1
InChIKeyBJWCLLHRBIJCMH-XQJJYNOISA-N
MW344.36 g/mol
LogP0.39
Rot. Bonds4

About dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate

dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate (PubChem CID 139038868) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate
PubChem CID139038868
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namedimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@](O)(CC(=O)OC(C)(C)C)C[C@@H]1C(=O)OC
InChIInChI=1S/C16H24O8/c1-15(2,3)24-12(18)8-16(21)7-10(14(20)23-5)9(6-11(16)17)13(19)22-4/h9-10,21H,6-8H2,1-5H3/t9-,10-,16+/m0/s1
InChIKeyBJWCLLHRBIJCMH-XQJJYNOISA-N
XLogP0.39
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate (CID 139038868) is dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate is COC(=O)[C@H]1CC(=O)[C@](O)(CC(=O)OC(C)(C)C)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate?
The InChIKey is BJWCLLHRBIJCMH-XQJJYNOISA-N. The full InChI is InChI=1S/C16H24O8/c1-15(2,3)24-12(18)8-16(21)7-10(14(20)23-5)9(6-11(16)17)13(19)22-4/h9-10,21H,6-8H2,1-5H3/t9-,10-,16+/m0/s1.
What are the key properties of dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate?
dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate has a molecular weight of 344.36 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R)-4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxocyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 139038868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).