methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate

C12H14O5 — CID 135001322

IUPACmethyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](c2ccc(C)cc2)OO1
InChIInChI=1S/C12H14O5/c1-8-3-5-9(6-4-8)10-7-12(14,17-16-10)11(13)15-2/h3-6,10,14H,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyBQCUXGWLDVDZGO-NUHJPDEHSA-N
MW238.24 g/mol
LogP1.25
Rot. Bonds2

About methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate

methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate (PubChem CID 135001322) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate
PubChem CID135001322
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](c2ccc(C)cc2)OO1
InChIInChI=1S/C12H14O5/c1-8-3-5-9(6-4-8)10-7-12(14,17-16-10)11(13)15-2/h3-6,10,14H,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyBQCUXGWLDVDZGO-NUHJPDEHSA-N
XLogP1.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
CID 135000813
dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102340391
trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102366013
methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate
CID 18526282
methyl 2-(aminomethyl)-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 90071602
methyl (1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 158871678
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
2,2-dimethyl-4-(4-methylphenyl)oxetane
CID 12731994
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
CID 101238052
methyl 3-(4-methylbenzoyl)oxetane-3-carboxylate
CID 116922468
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate?
The IUPAC name of methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate (CID 135001322) is methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate.
What is the SMILES notation for methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate?
The canonical SMILES for methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate is COC(=O)C1(O)C[C@@H](c2ccc(C)cc2)OO1.
What is the InChIKey of methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate?
The InChIKey is BQCUXGWLDVDZGO-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H14O5/c1-8-3-5-9(6-4-8)10-7-12(14,17-16-10)11(13)15-2/h3-6,10,14H,7H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate?
methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-hydroxy-5-(4-methylphenyl)dioxolane-3-carboxylate is sourced from PubChem (CID 135001322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).