(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid

C14H24O8 — CID 101061009

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid
SMILESCCCC(CCC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14?/m0/s1
InChIKeyXXKSYIHWRBBHIC-JLERCCTOSA-N
MW320.34 g/mol
LogP-0.36
Rot. Bonds7

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid (PubChem CID 101061009) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid
PubChem CID101061009
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid
SMILESCCCC(CCC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14?/m0/s1
InChIKeyXXKSYIHWRBBHIC-JLERCCTOSA-N
XLogP-0.36
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid (CID 101061009) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid is CCCC(CCC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid?
The InChIKey is XXKSYIHWRBBHIC-JLERCCTOSA-N. The full InChI is InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of -0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 101061009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).