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

C9H14O8 — CID 163847394

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
SMILESCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14O8/c1-2-3(10)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,2H2,1H3,(H,14,15)/t4-,5-,6+,7-,9+/m0/s1
InChIKeyORJGRZWDRAHVSU-KPRJIFDWSA-N
MW250.20 g/mol
LogP-2.17
Rot. Bonds3

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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid (PubChem CID 163847394) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
PubChem CID163847394
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
SMILESCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14O8/c1-2-3(10)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,2H2,1H3,(H,14,15)/t4-,5-,6+,7-,9+/m0/s1
InChIKeyORJGRZWDRAHVSU-KPRJIFDWSA-N
XLogP-2.17
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(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
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
CID 53477719
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 91193706
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid (CID 163847394) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid is CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid?
The InChIKey is ORJGRZWDRAHVSU-KPRJIFDWSA-N. The full InChI is InChI=1S/C9H14O8/c1-2-3(10)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,2H2,1H3,(H,14,15)/t4-,5-,6+,7-,9+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid has a molecular weight of 250.20 g/mol, XLogP of -2.17, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 163847394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).