dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate

C17H28O6 — CID 11110260

IUPACdimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
SMILESC=CC[C@]1(C)[C@@H](C(C(=O)OC)C(=O)OC)CCC[C@H]1OCOC
InChIInChI=1S/C17H28O6/c1-6-10-17(2)12(8-7-9-13(17)23-11-20-3)14(15(18)21-4)16(19)22-5/h6,12-14H,1,7-11H2,2-5H3/t12-,13-,17-/m1/s1
InChIKeyOSKABENBWGVJHR-PBFPGSCMSA-N
MW328.41 g/mol
LogP2.32
Rot. Bonds8

About dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate

dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate (PubChem CID 11110260) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
PubChem CID11110260
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namedimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
SMILESC=CC[C@]1(C)[C@@H](C(C(=O)OC)C(=O)OC)CCC[C@H]1OCOC
InChIInChI=1S/C17H28O6/c1-6-10-17(2)12(8-7-9-13(17)23-11-20-3)14(15(18)21-4)16(19)22-5/h6,12-14H,1,7-11H2,2-5H3/t12-,13-,17-/m1/s1
InChIKeyOSKABENBWGVJHR-PBFPGSCMSA-N
XLogP2.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
CID 11002034
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 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
CID 14562870
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
methyl 3-cyclobutyl-2-fluoropropanoate
CID 105431407
[2-(methoxymethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225191
methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
CID 53343984
methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate
CID 101274394
(3S)-N-methoxy-N-methyl-3-[(1S,2S)-2-methyl-3-phenylmethoxy-2-prop-2-enylcyclopentyl]butanamide
CID 24813940
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
CID 101354324
methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 59065415

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate (CID 11110260) is dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate is C=CC[C@]1(C)[C@@H](C(C(=O)OC)C(=O)OC)CCC[C@H]1OCOC.
What is the InChIKey of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate?
The InChIKey is OSKABENBWGVJHR-PBFPGSCMSA-N. The full InChI is InChI=1S/C17H28O6/c1-6-10-17(2)12(8-7-9-13(17)23-11-20-3)14(15(18)21-4)16(19)22-5/h6,12-14H,1,7-11H2,2-5H3/t12-,13-,17-/m1/s1.
What are the key properties of dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate?
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate has a molecular weight of 328.41 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate is sourced from PubChem (CID 11110260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).