(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol

C9H18O5 — CID 163649978

IUPAC(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCC[C@@H]1OC(CO)(CCO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O5/c1-2-6-7(12)8(13)9(5-11,14-6)3-4-10/h6-8,10-13H,2-5H2,1H3/t6-,7+,8-,9?/m0/s1
InChIKeyILKZPLXINDZQHH-KRBWIIOGSA-N
MW206.24 g/mol
LogP-1.37
Rot. Bonds4

About (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol

(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163649978) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163649978
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCC[C@@H]1OC(CO)(CCO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O5/c1-2-6-7(12)8(13)9(5-11,14-6)3-4-10/h6-8,10-13H,2-5H2,1H3/t6-,7+,8-,9?/m0/s1
InChIKeyILKZPLXINDZQHH-KRBWIIOGSA-N
XLogP-1.37
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 163649978) is (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol is CC[C@@H]1OC(CO)(CCO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ILKZPLXINDZQHH-KRBWIIOGSA-N. The full InChI is InChI=1S/C9H18O5/c1-2-6-7(12)8(13)9(5-11,14-6)3-4-10/h6-8,10-13H,2-5H2,1H3/t6-,7+,8-,9?/m0/s1.
What are the key properties of (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 206.24 g/mol, XLogP of -1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163649978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).