2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate

C15H20O9 — CID 15459188

IUPAC2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESC=C(COC(C)=O)C[C@@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C15H20O9/c1-7(6-23-8(2)16)5-9(17)10-11(13(18)21-3)12(10)24-15(20)14(19)22-4/h9-12,17H,1,5-6H2,2-4H3/t9-,10+,11+,12+/m1/s1
InChIKeyRGKHUAIZPWMMLX-RHYQMDGZSA-N
MW344.32 g/mol
LogP-0.64
Rot. Bonds7

About 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate

2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (PubChem CID 15459188) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
PubChem CID15459188
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESC=C(COC(C)=O)C[C@@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C15H20O9/c1-7(6-23-8(2)16)5-9(17)10-11(13(18)21-3)12(10)24-15(20)14(19)22-4/h9-12,17H,1,5-6H2,2-4H3/t9-,10+,11+,12+/m1/s1
InChIKeyRGKHUAIZPWMMLX-RHYQMDGZSA-N
XLogP-0.64
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (CID 15459188) is 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is C=C(COC(C)=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-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The InChIKey is RGKHUAIZPWMMLX-RHYQMDGZSA-N. The full InChI is InChI=1S/C15H20O9/c1-7(6-23-8(2)16)5-9(17)10-11(13(18)21-3)12(10)24-15(20)14(19)22-4/h9-12,17H,1,5-6H2,2-4H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of 2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
2-O-[(1S,2R,3S)-2-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate has a molecular weight of 344.32 g/mol, XLogP of -0.64, 7 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-[(1R)-3-(acetyloxymethyl)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is sourced from PubChem (CID 15459188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).