cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate

C17H22O5 — CID 102084735

IUPACcis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H](c2ccccc2)[C@@H](CO)C1
InChIInChI=1S/C17H22O5/c1-21-15(19)17(16(20)22-2)9-8-14(13(10-17)11-18)12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyWKQWETXDZLMYRD-ZIAGYGMSSA-N
MW306.36 g/mol
LogP1.89
Rot. Bonds4

About cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate

cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate (PubChem CID 102084735) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
PubChem CID102084735
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namecis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H](c2ccccc2)[C@@H](CO)C1
InChIInChI=1S/C17H22O5/c1-21-15(19)17(16(20)22-2)9-8-14(13(10-17)11-18)12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyWKQWETXDZLMYRD-ZIAGYGMSSA-N
XLogP1.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
[(1S,2S)-2-phenylcyclobutyl]methanol
CID 99991987
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 102056475
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
ethane;[(1R,2R)-2-phenylcyclopropyl]methanol;zinc
CID 177478174
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 3-[(1S,2R)-2-phenylcyclopentyl]propanoate
CID 101026694

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate (CID 102084735) is cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H](c2ccccc2)[C@@H](CO)C1.
What is the InChIKey of cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate?
The InChIKey is WKQWETXDZLMYRD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22O5/c1-21-15(19)17(16(20)22-2)9-8-14(13(10-17)11-18)12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate?
cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 102084735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).