dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate

C16H26O7 — CID 11002034

IUPACdimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
SMILESCOCO[C@@H]1CCC[C@H](C(C(=O)OC)C(=O)OC)[C@@]1(C)CC=O
InChIInChI=1S/C16H26O7/c1-16(8-9-17)11(6-5-7-12(16)23-10-20-2)13(14(18)21-3)15(19)22-4/h9,11-13H,5-8,10H2,1-4H3/t11-,12-,16-/m1/s1
InChIKeyHGBUULBHQBHCNK-XHBSWPGZSA-N
MW330.38 g/mol
LogP1.33
Rot. Bonds8

About dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate

dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate (PubChem CID 11002034) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
PubChem CID11002034
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Namedimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
SMILESCOCO[C@@H]1CCC[C@H](C(C(=O)OC)C(=O)OC)[C@@]1(C)CC=O
InChIInChI=1S/C16H26O7/c1-16(8-9-17)11(6-5-7-12(16)23-10-20-2)13(14(18)21-3)15(19)22-4/h9,11-13H,5-8,10H2,1-4H3/t11-,12-,16-/m1/s1
InChIKeyHGBUULBHQBHCNK-XHBSWPGZSA-N
XLogP1.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
CID 11110260
methyl 3-cyclobutyl-2-fluoropropanoate
CID 105431407
dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
CID 11010119
[2-(methoxymethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225191
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
CID 101354324
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978
dimethyl (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 10895000
[(4S,5R,6S)-6-(methoxymethoxy)-5-methyl-4-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethyl)cyclohexen-1-yl]methyl acetate
CID 101431118
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
CID 53343984
2-(1-hydroxy-2-methoxycyclohexyl)acetaldehyde
CID 106875208

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate (CID 11002034) is dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate is COCO[C@@H]1CCC[C@H](C(C(=O)OC)C(=O)OC)[C@@]1(C)CC=O.
What is the InChIKey of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate?
The InChIKey is HGBUULBHQBHCNK-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H26O7/c1-16(8-9-17)11(6-5-7-12(16)23-10-20-2)13(14(18)21-3)15(19)22-4/h9,11-13H,5-8,10H2,1-4H3/t11-,12-,16-/m1/s1.
What are the key properties of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate?
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate has a molecular weight of 330.38 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate is sourced from PubChem (CID 11002034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).