methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate

C14H17O6P — CID 102140449

IUPACmethyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(P(=O)(OC)OC)[C@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C14H17O6P/c1-18-13(16)14(21(17,19-2)20-3)11(9-15)12(14)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-,14-/m1/s1
InChIKeyDSWUACHPECGVCD-YRGRVCCFSA-N
MW312.26 g/mol
LogP2.00
Rot. Bonds6

About methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate

methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 102140449) has the molecular formula C14H17O6P and a molecular weight of 312.26 g/mol. Its IUPAC name is methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate
PubChem CID102140449
Molecular FormulaC14H17O6P
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Namemethyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(P(=O)(OC)OC)[C@H](C=O)[C@H]1c1ccccc1
InChIInChI=1S/C14H17O6P/c1-18-13(16)14(21(17,19-2)20-3)11(9-15)12(14)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-,14-/m1/s1
InChIKeyDSWUACHPECGVCD-YRGRVCCFSA-N
XLogP2.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate
CID 134970714
dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
CID 164673236
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
dimethyl (2S,5S)-3-methyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 10043756

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate (CID 102140449) is methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate is COC(=O)[C@@]1(P(=O)(OC)OC)[C@H](C=O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate?
The InChIKey is DSWUACHPECGVCD-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H17O6P/c1-18-13(16)14(21(17,19-2)20-3)11(9-15)12(14)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12-,14-/m1/s1.
What are the key properties of methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate?
methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 312.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-1-dimethoxyphosphoryl-2-formyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 102140449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).