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

C14H24O8 — CID 53477719

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
SMILESCCCC(C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C14H24O8/c1-4-5-7(6(2)3)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h6-11,14-17H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-,10+,11-,14?/m0/s1
InChIKeyHFJIBPMXGQVSGX-HGIFLAPPSA-N
MW320.34 g/mol
LogP-0.51
Rot. Bonds6

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid (PubChem CID 53477719) 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-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
PubChem CID53477719
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
SMILESCCCC(C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C14H24O8/c1-4-5-7(6(2)3)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h6-11,14-17H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-,10+,11-,14?/m0/s1
InChIKeyHFJIBPMXGQVSGX-HGIFLAPPSA-N
XLogP-0.51
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
CID 139024666
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118353295
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
CID 131836225
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid (CID 53477719) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid is CCCC(C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid?
The InChIKey is HFJIBPMXGQVSGX-HGIFLAPPSA-N. The full InChI is InChI=1S/C14H24O8/c1-4-5-7(6(2)3)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h6-11,14-17H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-,10+,11-,14?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of -0.51, 6 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-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 53477719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).