(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid

C11H20O9 — CID 25113112

IUPAC(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid
SMILESCCCO[C@@]1(C(=O)O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H20O9/c1-2-3-19-11(10(17)18)9(16)7(15)6(14)8(20-11)5(13)4-12/h5-9,12-16H,2-4H2,1H3,(H,17,18)/t5-,6-,7+,8-,9+,11-/m1/s1
InChIKeyIPGRNPRZNKYVFP-RUEXUQCSSA-N
MW296.27 g/mol
LogP-2.97
Rot. Bonds6

About (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid (PubChem CID 25113112) has the molecular formula C11H20O9 and a molecular weight of 296.27 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid
PubChem CID25113112
Molecular FormulaC11H20O9
Molecular Weight296.27 g/mol
Exact Mass296.11
IUPAC Name(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid
SMILESCCCO[C@@]1(C(=O)O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H20O9/c1-2-3-19-11(10(17)18)9(16)7(15)6(14)8(20-11)5(13)4-12/h5-9,12-16H,2-4H2,1H3,(H,17,18)/t5-,6-,7+,8-,9+,11-/m1/s1
InChIKeyIPGRNPRZNKYVFP-RUEXUQCSSA-N
XLogP-2.97
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.27
LogP ≤ 5-2.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

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CID 7314
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Kaltostat
CID 6850754
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D-maltobiono-1,5-lactone
CID 657034
3-deoxy-alpha-D-manno-2-octulosonate
CID 21681234
Valproic acid glucuronide
CID 88111
Lactobionate
CID 40479693
Maltobionic acid
CID 3036723
beta-D-Glucopyranuronic acid, 1-(3-methylbutanoate)
CID 137383
Digalacturonate
CID 439694
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 10900194

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid (CID 25113112) is (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid is CCCO[C@@]1(C(=O)O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid?
The InChIKey is IPGRNPRZNKYVFP-RUEXUQCSSA-N. The full InChI is InChI=1S/C11H20O9/c1-2-3-19-11(10(17)18)9(16)7(15)6(14)8(20-11)5(13)4-12/h5-9,12-16H,2-4H2,1H3,(H,17,18)/t5-,6-,7+,8-,9+,11-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid?
(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of -2.97, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-propoxyoxane-2-carboxylic acid is sourced from PubChem (CID 25113112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).