[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate

C12H22O6 — CID 157379582

IUPAC[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate
SMILESCOC(=O)C1CCCO1.OCC1(CO)CCCO1
InChIInChI=1S/C6H10O3.C6H12O3/c1-8-6(7)5-3-2-4-9-5;7-4-6(5-8)2-1-3-9-6/h5H,2-4H2,1H3;7-8H,1-5H2
InChIKeyBKSISSVUSHMDKB-UHFFFAOYSA-N
MW262.30 g/mol
LogP-0.14
Rot. Bonds3

About [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate

[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate (PubChem CID 157379582) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate
PubChem CID157379582
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate
SMILESCOC(=O)C1CCCO1.OCC1(CO)CCCO1
InChIInChI=1S/C6H10O3.C6H12O3/c1-8-6(7)5-3-2-4-9-5;7-4-6(5-8)2-1-3-9-6/h5H,2-4H2,1H3;7-8H,1-5H2
InChIKeyBKSISSVUSHMDKB-UHFFFAOYSA-N
XLogP-0.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Methoxymethyl)oxolane-2-carboxylic acid
CID 118540261
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
2-[(Tert-butoxy)carbonyl]oxolane-2-carboxylic acid
CID 85782882
4-(Methoxymethyl)-2-oxabicyclo(2.1.1)hexane-1-carboxylic acid
CID 154853030
ethyl (2S,3S)-3-hydroxy-4,4-dimethyloxolane-2-carboxylate
CID 11030564
ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate
CID 11805767
tert-butyl (2R,3R)-3-(hydroxymethyl)-5-oxooxolane-2-carboxylate
CID 146163944
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945
[(2R)-2-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 10608173
(3R)-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 15127371
Methyl 5-acetyloxy-2-ethoxy-4-hydroxy-2-methylpentanoate
CID 17942270
4-(Hydroxymethyl)-2-methyloxolane-2-carboxylic acid
CID 18467919

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate?
The IUPAC name of [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate (CID 157379582) is [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate.
What is the SMILES notation for [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate?
The canonical SMILES for [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate is COC(=O)C1CCCO1.OCC1(CO)CCCO1.
What is the InChIKey of [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate?
The InChIKey is BKSISSVUSHMDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H12O3/c1-8-6(7)5-3-2-4-9-5;7-4-6(5-8)2-1-3-9-6/h5H,2-4H2,1H3;7-8H,1-5H2.
What are the key properties of [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate?
[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate has a molecular weight of 262.30 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate is sourced from PubChem (CID 157379582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).