1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate

C17H28O16 — CID 141084673

IUPAC1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate
SMILESCCCC(OC(=O)C(O)CO)C(OC(=O)C(O)CO)(OC(=O)C(O)CO)OC(=O)C(O)CO
InChIInChI=1S/C17H28O16/c1-2-3-12(30-13(26)8(22)4-18)17(31-14(27)9(23)5-19,32-15(28)10(24)6-20)33-16(29)11(25)7-21/h8-12,18-25H,2-7H2,1H3
InChIKeyRCKPSYWUWBJDAV-UHFFFAOYSA-N
MW488.40 g/mol
LogP-5.61
Rot. Bonds15

About 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate

1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate (PubChem CID 141084673) has the molecular formula C17H28O16 and a molecular weight of 488.40 g/mol. Its IUPAC name is 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate
PubChem CID141084673
Molecular FormulaC17H28O16
Molecular Weight488.40 g/mol
Exact Mass488.14
IUPAC Name1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate
SMILESCCCC(OC(=O)C(O)CO)C(OC(=O)C(O)CO)(OC(=O)C(O)CO)OC(=O)C(O)CO
InChIInChI=1S/C17H28O16/c1-2-3-12(30-13(26)8(22)4-18)17(31-14(27)9(23)5-19,32-15(28)10(24)6-20)33-16(29)11(25)7-21/h8-12,18-25H,2-7H2,1H3
InChIKeyRCKPSYWUWBJDAV-UHFFFAOYSA-N
XLogP-5.61
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.40
LogP ≤ 5-5.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2-pentakis(2,3-dihydroxypropanoyloxy)hexan-3-yl 2,3-dihydroxypropanoate
CID 141490884
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
CID 3020767
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
2-oxoethyl 2,3-dihydroxypropanoate
CID 20759177
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
2,3-dihydroxy-1-propylsilylpropan-1-one
CID 173140077
pentan-2-yl (2S)-4-amino-2-hydroxybutanoate
CID 107837685

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate?
The IUPAC name of 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate (CID 141084673) is 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate.
What is the SMILES notation for 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate?
The canonical SMILES for 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate is CCCC(OC(=O)C(O)CO)C(OC(=O)C(O)CO)(OC(=O)C(O)CO)OC(=O)C(O)CO.
What is the InChIKey of 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate?
The InChIKey is RCKPSYWUWBJDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O16/c1-2-3-12(30-13(26)8(22)4-18)17(31-14(27)9(23)5-19,32-15(28)10(24)6-20)33-16(29)11(25)7-21/h8-12,18-25H,2-7H2,1H3.
What are the key properties of 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate?
1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate has a molecular weight of 488.40 g/mol, XLogP of -5.61, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate is sourced from PubChem (CID 141084673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).