4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate

C13H21ClO5 — CID 101398427

IUPAC4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate
SMILESCCOC(=O)[C@H](O)[C@@](Cl)(C(=O)OC)C1(C(C)C)CC1
InChIInChI=1S/C13H21ClO5/c1-5-19-10(16)9(15)13(14,11(17)18-4)12(6-7-12)8(2)3/h8-9,15H,5-7H2,1-4H3/t9-,13+/m0/s1
InChIKeyPMJPJHNPTVCMDJ-TVQRCGJNSA-N
MW292.76 g/mol
LogP1.50
Rot. Bonds6

About 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate

4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate (PubChem CID 101398427) has the molecular formula C13H21ClO5 and a molecular weight of 292.76 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate
PubChem CID101398427
Molecular FormulaC13H21ClO5
Molecular Weight292.76 g/mol
Exact Mass292.11
IUPAC Name4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate
SMILESCCOC(=O)[C@H](O)[C@@](Cl)(C(=O)OC)C1(C(C)C)CC1
InChIInChI=1S/C13H21ClO5/c1-5-19-10(16)9(15)13(14,11(17)18-4)12(6-7-12)8(2)3/h8-9,15H,5-7H2,1-4H3/t9-,13+/m0/s1
InChIKeyPMJPJHNPTVCMDJ-TVQRCGJNSA-N
XLogP1.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate with MolForge

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Related Compounds

ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
methyl (3S)-2,2-dichloro-3-hydroxyhexanoate
CID 12034294
diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
CID 2777984
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
dimethyl 2-[1-(3-ethoxy-2,3-dioxopropyl)cyclopropyl]propanedioate
CID 102087501

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate (CID 101398427) is 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate is CCOC(=O)[C@H](O)[C@@](Cl)(C(=O)OC)C1(C(C)C)CC1.
What is the InChIKey of 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate?
The InChIKey is PMJPJHNPTVCMDJ-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H21ClO5/c1-5-19-10(16)9(15)13(14,11(17)18-4)12(6-7-12)8(2)3/h8-9,15H,5-7H2,1-4H3/t9-,13+/m0/s1.
What are the key properties of 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate?
4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate has a molecular weight of 292.76 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (2R,3S)-2-chloro-3-hydroxy-2-(1-propan-2-ylcyclopropyl)butanedioate is sourced from PubChem (CID 101398427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).