(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate

C8H11O8- — CID 91826597

IUPAC(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate
SMILESO=C[C@@H](O)[C@H]1O[C@@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1
InChIKeyRSSDMTJWCNYGHQ-HXUQBWEZSA-M
MW235.17 g/mol
LogP-4.50
Rot. Bonds3

About (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate

(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate (PubChem CID 91826597) has the molecular formula C8H11O8- and a molecular weight of 235.17 g/mol. Its IUPAC name is (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate.

Molecular Properties

Compound Name(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate
PubChem CID91826597
Molecular FormulaC8H11O8-
Molecular Weight235.17 g/mol
Exact Mass235.05
IUPAC Name(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate
SMILESO=C[C@@H](O)[C@H]1O[C@@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1
InChIKeyRSSDMTJWCNYGHQ-HXUQBWEZSA-M
XLogP-4.50
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 5-4.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate with MolForge

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Related Compounds

3-deoxy-alpha-D-manno-2-octulosonate
CID 21681234
octanoyl-beta-D-glucuronide
CID 127448
3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate
CID 4369556
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 10900194
L-sorbosone pyranose form
CID 25201238
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
CID 445569
3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
CID 10869261
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
3-deoxy-D-glycero-beta-D-galacto-nonulosonate
CID 23241229
3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-)
CID 90658185
3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-)
CID 91825728
2,6-Anhydro-3-deoxy-3-fluoronononic acid
CID 5327010

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate?
The IUPAC name of (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate (CID 91826597) is (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate.
What is the SMILES notation for (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate?
The canonical SMILES for (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate is O=C[C@@H](O)[C@H]1O[C@@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate?
The InChIKey is RSSDMTJWCNYGHQ-HXUQBWEZSA-M. The full InChI is InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate?
(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate has a molecular weight of 235.17 g/mol, XLogP of -4.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate is sourced from PubChem (CID 91826597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).