3-(hydroxymethyl)oxane-2,2-diol

C6H12O4 — CID 130129781

IUPAC3-(hydroxymethyl)oxane-2,2-diol
SMILESOCC1CCCOC1(O)O
InChIInChI=1S/C6H12O4/c7-4-5-2-1-3-10-6(5,8)9/h5,7-9H,1-4H2
InChIKeyWKORORZMINXFSZ-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.96
Rot. Bonds1

About 3-(hydroxymethyl)oxane-2,2-diol

3-(hydroxymethyl)oxane-2,2-diol (PubChem CID 130129781) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-(hydroxymethyl)oxane-2,2-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)oxane-2,2-diol
PubChem CID130129781
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name3-(hydroxymethyl)oxane-2,2-diol
SMILESOCC1CCCOC1(O)O
InChIInChI=1S/C6H12O4/c7-4-5-2-1-3-10-6(5,8)9/h5,7-9H,1-4H2
InChIKeyWKORORZMINXFSZ-UHFFFAOYSA-N
XLogP-0.96
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)oxolane-2,2-diol
CID 54251958
8-oxaspiro[4.5]decan-4-ylmethanol
CID 126975254
spiro[2.4]heptan-7-ylmethanol
CID 149455832
[(2R)-spiro[2.5]octan-2-yl]methanol
CID 129372228
oxane-2,2,3-triamine
CID 151620994
1-(2,2-dimethyloxan-3-yl)propan-2-one
CID 14027507
1-(2-hydroxy-3-methyloxan-2-yl)-2-[3-(hydroxymethyl)piperidin-1-yl]ethane-1,2-dione
CID 123723021
(8S)-4-oxaspiro[2.5]octan-8-amine
CID 162523670
(1,2,2-trimethylpiperidin-3-yl)methanol
CID 117019756
2-[(dimethylamino)methyl]oxane-2,3-diol;ethane
CID 143418563
6-oxaspiro[4.5]decan-10-amine
CID 121318257
[(2R)-spiro[2.3]hexan-2-yl]methanol
CID 129372224

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)oxane-2,2-diol?
The IUPAC name of 3-(hydroxymethyl)oxane-2,2-diol (CID 130129781) is 3-(hydroxymethyl)oxane-2,2-diol.
What is the SMILES notation for 3-(hydroxymethyl)oxane-2,2-diol?
The canonical SMILES for 3-(hydroxymethyl)oxane-2,2-diol is OCC1CCCOC1(O)O.
What is the InChIKey of 3-(hydroxymethyl)oxane-2,2-diol?
The InChIKey is WKORORZMINXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c7-4-5-2-1-3-10-6(5,8)9/h5,7-9H,1-4H2.
What are the key properties of 3-(hydroxymethyl)oxane-2,2-diol?
3-(hydroxymethyl)oxane-2,2-diol has a molecular weight of 148.16 g/mol, XLogP of -0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)oxane-2,2-diol is sourced from PubChem (CID 130129781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).