trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate

C15H18O4 — CID 134966090

IUPACtrans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C)[C@]1(C)c1ccccc1
InChIInChI=1S/C15H18O4/c1-10-14(2,11-8-6-5-7-9-11)15(10,12(16)18-3)13(17)19-4/h5-10H,1-4H3/t10-,14+/m0/s1
InChIKeyZKSZIYOCNSPPAZ-IINYFYTJSA-N
MW262.31 g/mol
LogP1.93
Rot. Bonds3

About trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate

trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 134966090) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
PubChem CID134966090
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametrans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C)[C@]1(C)c1ccccc1
InChIInChI=1S/C15H18O4/c1-10-14(2,11-8-6-5-7-9-11)15(10,12(16)18-3)13(17)19-4/h5-10H,1-4H3/t10-,14+/m0/s1
InChIKeyZKSZIYOCNSPPAZ-IINYFYTJSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
CID 12722356
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
trans-methyl (1S,2Z,3S)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10703941
trans-methyl (1R,2E,3R)-2-ethylidene-3-methyl-1-phenylcyclopropane-1-carboxylate
CID 10584832
(2,2-dibromo-1,3-dimethylcyclopropyl)benzene
CID 14471431
methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 14077313
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate (CID 134966090) is trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C)[C@]1(C)c1ccccc1.
What is the InChIKey of trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is ZKSZIYOCNSPPAZ-IINYFYTJSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-14(2,11-8-6-5-7-9-11)15(10,12(16)18-3)13(17)19-4/h5-10H,1-4H3/t10-,14+/m0/s1.
What are the key properties of trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate?
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 134966090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).