[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate

C12H22O7 — CID 166480184

IUPAC[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC1CC(O)OC(CO)C1O
InChIInChI=1S/C12H22O7/c1-12(2,3)11(16)18-6-17-7-4-9(14)19-8(5-13)10(7)15/h7-10,13-15H,4-6H2,1-3H3
InChIKeyWJHHODQKJZUCRY-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.62
Rot. Bonds4

About [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate

[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 166480184) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID166480184
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC1CC(O)OC(CO)C1O
InChIInChI=1S/C12H22O7/c1-12(2,3)11(16)18-6-17-7-4-9(14)19-8(5-13)10(7)15/h7-10,13-15H,4-6H2,1-3H3
InChIKeyWJHHODQKJZUCRY-UHFFFAOYSA-N
XLogP-0.62
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5-tetrahydroxy-6-methoxycyclohexyl)oxymethyl 2,2-dimethylpropanoate
CID 118203169
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
ethane;(2S,5S)-6-(hydroxymethyl)-4-methyloxane-2,5-diol
CID 156740552
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-methyl-4-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 11160276
[(2S,4S)-4-fluoro-5-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 129300054
[4-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 101379577
(3R,6R)-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 58716425
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693

Frequently Asked Questions

What is the IUPAC name of [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate (CID 166480184) is [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC1CC(O)OC(CO)C1O.
What is the InChIKey of [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is WJHHODQKJZUCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7/c1-12(2,3)11(16)18-6-17-7-4-9(14)19-8(5-13)10(7)15/h7-10,13-15H,4-6H2,1-3H3.
What are the key properties of [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate?
[3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 278.30 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166480184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).