[(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate

C13H20O5 — CID 139591527

IUPAC[(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate
SMILESCCC[C@@H](O)[C@@H]1O[C@H]1[C@@H]1O[C@@H]1C[C@@H]1C[C@H]1OC=O
InChIInChI=1S/C13H20O5/c1-2-3-8(15)11-13(18-11)12-10(17-12)5-7-4-9(7)16-6-14/h6-13,15H,2-5H2,1H3/t7-,8+,9+,10+,11-,12+,13+/m0/s1
InChIKeyVEMPCUNTWSJJOU-OOUMKPCDSA-N
MW256.30 g/mol
LogP0.63
Rot. Bonds8

About [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate

[(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate (PubChem CID 139591527) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate.

Molecular Properties

Compound Name[(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate
PubChem CID139591527
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate
SMILESCCC[C@@H](O)[C@@H]1O[C@H]1[C@@H]1O[C@@H]1C[C@@H]1C[C@H]1OC=O
InChIInChI=1S/C13H20O5/c1-2-3-8(15)11-13(18-11)12-10(17-12)5-7-4-9(7)16-6-14/h6-13,15H,2-5H2,1H3/t7-,8+,9+,10+,11-,12+,13+/m0/s1
InChIKeyVEMPCUNTWSJJOU-OOUMKPCDSA-N
XLogP0.63
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate?
The IUPAC name of [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate (CID 139591527) is [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate.
What is the SMILES notation for [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate?
The canonical SMILES for [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate is CCC[C@@H](O)[C@@H]1O[C@H]1[C@@H]1O[C@@H]1C[C@@H]1C[C@H]1OC=O.
What is the InChIKey of [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate?
The InChIKey is VEMPCUNTWSJJOU-OOUMKPCDSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-3-8(15)11-13(18-11)12-10(17-12)5-7-4-9(7)16-6-14/h6-13,15H,2-5H2,1H3/t7-,8+,9+,10+,11-,12+,13+/m0/s1.
What are the key properties of [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate?
[(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate has a molecular weight of 256.30 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate is sourced from PubChem (CID 139591527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).