3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one

C6H10O5 — CID 11137448

IUPAC3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
SMILESO=C1OCC(CO)(CO)C1O
InChIInChI=1S/C6H10O5/c7-1-6(2-8)3-11-5(10)4(6)9/h4,7-9H,1-3H2
InChIKeyOTKQVLPFAFOYAJ-UHFFFAOYSA-N
MW162.14 g/mol
LogP-2.12
Rot. Bonds2

About 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one

3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one (PubChem CID 11137448) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
PubChem CID11137448
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
SMILESO=C1OCC(CO)(CO)C1O
InChIInChI=1S/C6H10O5/c7-1-6(2-8)3-11-5(10)4(6)9/h4,7-9H,1-3H2
InChIKeyOTKQVLPFAFOYAJ-UHFFFAOYSA-N
XLogP-2.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-2.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-hydroxy-4,4-bis(trideuteriomethyl)oxolan-2-one
CID 71751460
(3R,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 93234204
(3S,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 45086724
(3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-one
CID 131122985
ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
CID 10332326
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
CID 89373829
3-hydroxy-4,4-dimethyloxolan-2-one;(4-methoxyphenyl)methyl hydrogen carbonate
CID 70168376
(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
CID 175694437
3-fluoro-4,4-dimethyloxolan-2-one
CID 102597202
(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 11174466
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one?
The IUPAC name of 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one (CID 11137448) is 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one?
The canonical SMILES for 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one is O=C1OCC(CO)(CO)C1O.
What is the InChIKey of 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one?
The InChIKey is OTKQVLPFAFOYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5/c7-1-6(2-8)3-11-5(10)4(6)9/h4,7-9H,1-3H2.
What are the key properties of 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one?
3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one has a molecular weight of 162.14 g/mol, XLogP of -2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 11137448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).