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

C12H16O7 — CID 10802095

IUPAC2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESC=CC[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C12H16O7/c1-4-5-6(13)7-8(10(14)17-2)9(7)19-12(16)11(15)18-3/h4,6-9,13H,1,5H2,2-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyFRHHQOQZCKYLIN-JBDRJPRFSA-N
MW272.25 g/mol
LogP-0.57
Rot. Bonds5

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

2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (PubChem CID 10802095) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
PubChem CID10802095
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate
SMILESC=CC[C@H](O)[C@@H]1[C@H](OC(=O)C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C12H16O7/c1-4-5-6(13)7-8(10(14)17-2)9(7)19-12(16)11(15)18-3/h4,6-9,13H,1,5H2,2-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyFRHHQOQZCKYLIN-JBDRJPRFSA-N
XLogP-0.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate (CID 10802095) is 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is C=CC[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)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
The InChIKey is FRHHQOQZCKYLIN-JBDRJPRFSA-N. The full InChI is InChI=1S/C12H16O7/c1-4-5-6(13)7-8(10(14)17-2)9(7)19-12(16)11(15)18-3/h4,6-9,13H,1,5H2,2-3H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate?
2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate has a molecular weight of 272.25 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,2R,3S)-2-[(1S)-1-hydroxybut-3-enyl]-3-methoxycarbonylcyclopropyl] 1-O-methyl oxalate is sourced from PubChem (CID 10802095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).