(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one

C7H12O5 — CID 22887066

IUPAC(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
SMILESCO[C@@H]1[C@H](CO)OC(=O)[C@H]1OC
InChIInChI=1S/C7H12O5/c1-10-5-4(3-8)12-7(9)6(5)11-2/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m0/s1
InChIKeyMCTUKQDBUNSXPS-JKUQZMGJSA-N
MW176.17 g/mol
LogP-1.07
Rot. Bonds3

About (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one

(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one (PubChem CID 22887066) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
PubChem CID22887066
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
SMILESCO[C@@H]1[C@H](CO)OC(=O)[C@H]1OC
InChIInChI=1S/C7H12O5/c1-10-5-4(3-8)12-7(9)6(5)11-2/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m0/s1
InChIKeyMCTUKQDBUNSXPS-JKUQZMGJSA-N
XLogP-1.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one (CID 22887066) is (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one is CO[C@@H]1[C@H](CO)OC(=O)[C@H]1OC.
What is the InChIKey of (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one?
The InChIKey is MCTUKQDBUNSXPS-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H12O5/c1-10-5-4(3-8)12-7(9)6(5)11-2/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m0/s1.
What are the key properties of (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one?
(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one has a molecular weight of 176.17 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one is sourced from PubChem (CID 22887066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).