2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate

C10H20O9 — CID 175213467

IUPAC2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate
SMILESCC(O)(C(=O)OCC(O)CO)C(O)C(O)C(O)CO
InChIInChI=1S/C10H20O9/c1-10(18,8(16)7(15)6(14)3-12)9(17)19-4-5(13)2-11/h5-8,11-16,18H,2-4H2,1H3
InChIKeyWWKAWQQPDBSXGU-UHFFFAOYSA-N
MW284.26 g/mol
LogP-4.29
Rot. Bonds8

About 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate

2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate (PubChem CID 175213467) has the molecular formula C10H20O9 and a molecular weight of 284.26 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate
PubChem CID175213467
Molecular FormulaC10H20O9
Molecular Weight284.26 g/mol
Exact Mass284.11
IUPAC Name2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate
SMILESCC(O)(C(=O)OCC(O)CO)C(O)C(O)C(O)CO
InChIInChI=1S/C10H20O9/c1-10(18,8(16)7(15)6(14)3-12)9(17)19-4-5(13)2-11/h5-8,11-16,18H,2-4H2,1H3
InChIKeyWWKAWQQPDBSXGU-UHFFFAOYSA-N
XLogP-4.29
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.26
LogP ≤ 5-4.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2,3-dihydroxypropyl N-tert-butyl-N-methylcarbamate
CID 90859633
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
6-amino-5-methylhexane-1,2,3,4,5-pentol
CID 174511102
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
CID 159843269
copper;2,3-dihydroxypropyl acetate
CID 175414462
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate
CID 151891886
(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 141156432
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate (CID 175213467) is 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate is CC(O)(C(=O)OCC(O)CO)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate?
The InChIKey is WWKAWQQPDBSXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O9/c1-10(18,8(16)7(15)6(14)3-12)9(17)19-4-5(13)2-11/h5-8,11-16,18H,2-4H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate?
2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate has a molecular weight of 284.26 g/mol, XLogP of -4.29, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate is sourced from PubChem (CID 175213467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).