(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate

C9H12O10-2 — CID 162706890

IUPAC(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])C(CO)O[C@@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H14O10/c10-1-2(7(14)15)18-9-5(13)3(11)4(12)6(19-9)8(16)17/h2-6,9-13H,1H2,(H,14,15)(H,16,17)/p-2/t2?,3-,4-,5?,6?,9+/m0/s1
InChIKeyOXTRFMYDYFCOHF-WAFUAUBTSA-L
MW280.19 g/mol
LogP-6.33
Rot. Bonds5

About (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate

(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 162706890) has the molecular formula C9H12O10-2 and a molecular weight of 280.19 g/mol. Its IUPAC name is (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID162706890
Molecular FormulaC9H12O10-2
Molecular Weight280.19 g/mol
Exact Mass280.04
IUPAC Name(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])C(CO)O[C@@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H14O10/c10-1-2(7(14)15)18-9-5(13)3(11)4(12)6(19-9)8(16)17/h2-6,9-13H,1H2,(H,14,15)(H,16,17)/p-2/t2?,3-,4-,5?,6?,9+/m0/s1
InChIKeyOXTRFMYDYFCOHF-WAFUAUBTSA-L
XLogP-6.33
TPSA179.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 5-6.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
CID 169441006
(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide
CID 163707465
(2R)-3-phosphonatooxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 53262383
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
CID 102328386
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate (CID 162706890) is (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate is O=C([O-])C(CO)O[C@@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is OXTRFMYDYFCOHF-WAFUAUBTSA-L. The full InChI is InChI=1S/C9H14O10/c10-1-2(7(14)15)18-9-5(13)3(11)4(12)6(19-9)8(16)17/h2-6,9-13H,1H2,(H,14,15)(H,16,17)/p-2/t2?,3-,4-,5?,6?,9+/m0/s1.
What are the key properties of (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 280.19 g/mol, XLogP of -6.33, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 162706890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).