(3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one

C12H20O5 — CID 139591529

IUPAC(3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one
SMILESCCC[C@@H](O)[C@@H]1O[C@H]1C(O)[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C12H20O5/c1-3-4-7(13)10-11(17-10)9(14)8-5-6(2)12(15)16-8/h6-11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,10-,11-/m0/s1
InChIKeyITUYXJWTHLWHML-JTFCSMHISA-N
MW244.29 g/mol
LogP0.23
Rot. Bonds5

About (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one

(3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one (PubChem CID 139591529) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one
PubChem CID139591529
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one
SMILESCCC[C@@H](O)[C@@H]1O[C@H]1C(O)[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C12H20O5/c1-3-4-7(13)10-11(17-10)9(14)8-5-6(2)12(15)16-8/h6-11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,10-,11-/m0/s1
InChIKeyITUYXJWTHLWHML-JTFCSMHISA-N
XLogP0.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one (CID 139591529) is (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one is CCC[C@@H](O)[C@@H]1O[C@H]1C(O)[C@@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one?
The InChIKey is ITUYXJWTHLWHML-JTFCSMHISA-N. The full InChI is InChI=1S/C12H20O5/c1-3-4-7(13)10-11(17-10)9(14)8-5-6(2)12(15)16-8/h6-11,13-14H,3-5H2,1-2H3/t6-,7+,8-,9?,10-,11-/m0/s1.
What are the key properties of (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one?
(3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one has a molecular weight of 244.29 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[hydroxy-[(2S,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]methyl]-3-methyloxolan-2-one is sourced from PubChem (CID 139591529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).