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

C13H18O9 — CID 10829335

IUPAC2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESCCOC(=O)C[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C13H18O9/c1-4-21-7(15)5-6(14)8-9(11(16)19-2)10(8)22-13(18)12(17)20-3/h6,8-10,14H,4-5H2,1-3H3/t6-,8-,9-,10-/m0/s1
InChIKeyZAOUGWVNAAWIDP-LKEDHPFLSA-N
MW318.28 g/mol
LogP-1.20
Rot. Bonds6

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

2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (PubChem CID 10829335) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
PubChem CID10829335
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESCCOC(=O)C[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C13H18O9/c1-4-21-7(15)5-6(14)8-9(11(16)19-2)10(8)22-13(18)12(17)20-3/h6,8-10,14H,4-5H2,1-3H3/t6-,8-,9-,10-/m0/s1
InChIKeyZAOUGWVNAAWIDP-LKEDHPFLSA-N
XLogP-1.20
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (CID 10829335) is 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is CCOC(=O)C[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The InChIKey is ZAOUGWVNAAWIDP-LKEDHPFLSA-N. The full InChI is InChI=1S/C13H18O9/c1-4-21-7(15)5-6(14)8-9(11(16)19-2)10(8)22-13(18)12(17)20-3/h6,8-10,14H,4-5H2,1-3H3/t6-,8-,9-,10-/m0/s1.
What are the key properties of 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate has a molecular weight of 318.28 g/mol, XLogP of -1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,2R,3S)-2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is sourced from PubChem (CID 10829335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).