dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate

C15H24O5 — CID 51031098

IUPACdimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](O)[C@H](C)[C@H](C=C(C)C)C1
InChIInChI=1S/C15H24O5/c1-9(2)6-11-7-15(13(17)19-4,14(18)20-5)8-12(16)10(11)3/h6,10-12,16H,7-8H2,1-5H3/t10-,11-,12-/m1/s1
InChIKeyNGWHRZJIHOMVOP-IJLUTSLNSA-N
MW284.35 g/mol
LogP1.69
Rot. Bonds3

About dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate

dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate (PubChem CID 51031098) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate
PubChem CID51031098
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namedimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](O)[C@H](C)[C@H](C=C(C)C)C1
InChIInChI=1S/C15H24O5/c1-9(2)6-11-7-15(13(17)19-4,14(18)20-5)8-12(16)10(11)3/h6,10-12,16H,7-8H2,1-5H3/t10-,11-,12-/m1/s1
InChIKeyNGWHRZJIHOMVOP-IJLUTSLNSA-N
XLogP1.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
cis-dimethyl (3R,4S)-3-(dimethylcarbamoyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 101363039
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
cis-dimethyl (3S,4R)-3-ethenyl-4-(pyrrolidine-1-carbonyl)cyclopentane-1,1-dicarboxylate
CID 101363040
trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11442910
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
dimethyl 5-acetyl-8-methylidene-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
CID 139262226
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate (CID 51031098) is dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](O)[C@H](C)[C@H](C=C(C)C)C1.
What is the InChIKey of dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate?
The InChIKey is NGWHRZJIHOMVOP-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(2)6-11-7-15(13(17)19-4,14(18)20-5)8-12(16)10(11)3/h6,10-12,16H,7-8H2,1-5H3/t10-,11-,12-/m1/s1.
What are the key properties of dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate?
dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 51031098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).