2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate

C12H16O8 — CID 10493564

IUPAC2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)O[C@@H]1[C@@H](C(=O)OC)[C@@H]1[C@@H](O)CC(C)=O
InChIInChI=1S/C12H16O8/c1-5(13)4-6(14)7-8(10(15)18-2)9(7)20-12(17)11(16)19-3/h6-9,14H,4H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyQLPFUZPDFGYCIL-JBDRJPRFSA-N
MW288.25 g/mol
LogP-1.17
Rot. Bonds5

About 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate

2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (PubChem CID 10493564) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
PubChem CID10493564
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)O[C@@H]1[C@@H](C(=O)OC)[C@@H]1[C@@H](O)CC(C)=O
InChIInChI=1S/C12H16O8/c1-5(13)4-6(14)7-8(10(15)18-2)9(7)20-12(17)11(16)19-3/h6-9,14H,4H2,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyQLPFUZPDFGYCIL-JBDRJPRFSA-N
XLogP-1.17
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (CID 10493564) is 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is COC(=O)C(=O)O[C@@H]1[C@@H](C(=O)OC)[C@@H]1[C@@H](O)CC(C)=O.
What is the InChIKey of 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The InChIKey is QLPFUZPDFGYCIL-JBDRJPRFSA-N. The full InChI is InChI=1S/C12H16O8/c1-5(13)4-6(14)7-8(10(15)18-2)9(7)20-12(17)11(16)19-3/h6-9,14H,4H2,1-3H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate has a molecular weight of 288.25 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxy-3-oxobutyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is sourced from PubChem (CID 10493564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).