(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

C18H30O17 — CID 91846187

IUPAC(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C18H30O17/c19-3-7(23)11(26)13-10(25)6(22)2-18(35-13,16(30)31)33-8(4-20)12(27)14-9(24)5(21)1-17(32,34-14)15(28)29/h5-14,19-27,32H,1-4H2,(H,28,29)(H,30,31)/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14+,17+,18+/m0/s1
InChIKeyCKJQDGWKELYTSV-WMKCXRSZSA-N
MW518.42 g/mol
LogP-6.99
Rot. Bonds10

About (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91846187) has the molecular formula C18H30O17 and a molecular weight of 518.42 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID91846187
Molecular FormulaC18H30O17
Molecular Weight518.42 g/mol
Exact Mass518.15
IUPAC Name(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C18H30O17/c19-3-7(23)11(26)13-10(25)6(22)2-18(35-13,16(30)31)33-8(4-20)12(27)14-9(24)5(21)1-17(32,34-14)15(28)29/h5-14,19-27,32H,1-4H2,(H,28,29)(H,30,31)/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14+,17+,18+/m0/s1
InChIKeyCKJQDGWKELYTSV-WMKCXRSZSA-N
XLogP-6.99
TPSA304.59 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 5-6.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 5497114
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 156617453
disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate
CID 102398341
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 5288666
(4S,5R,6R)-2,4-dihydroxy-5-(hydroxyamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140975112
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-methoxy-5-(propylamino)oxane-2-carboxylic acid
CID 102028042
(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 168824009
CID 59879035
CID 59879035
(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 91857861

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid (CID 91846187) is (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is CKJQDGWKELYTSV-WMKCXRSZSA-N. The full InChI is InChI=1S/C18H30O17/c19-3-7(23)11(26)13-10(25)6(22)2-18(35-13,16(30)31)33-8(4-20)12(27)14-9(24)5(21)1-17(32,34-14)15(28)29/h5-14,19-27,32H,1-4H2,(H,28,29)(H,30,31)/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14+,17+,18+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 518.42 g/mol, XLogP of -6.99, 10 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91846187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).