(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O10 — CID 162966338

IUPAC(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]3O[C@H]3[C@@H](O)[C@@H]12
InChIInChI=1S/C15H22O10/c16-1-4-3-22-14(7-6(4)9(19)13-12(7)24-13)25-15-11(21)10(20)8(18)5(2-17)23-15/h3,5-21H,1-2H2/t5-,6+,7-,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1
InChIKeyGLWQPCVQIMBHJQ-RKRIMTJGSA-N
MW362.33 g/mol
LogP-3.59
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162966338) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162966338
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]3O[C@H]3[C@@H](O)[C@@H]12
InChIInChI=1S/C15H22O10/c16-1-4-3-22-14(7-6(4)9(19)13-12(7)24-13)25-15-11(21)10(20)8(18)5(2-17)23-15/h3,5-21H,1-2H2/t5-,6+,7-,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1
InChIKeyGLWQPCVQIMBHJQ-RKRIMTJGSA-N
XLogP-3.59
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 5-3.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098964
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 154497437
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
methyl 5,7-bis(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162982633
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 51399570

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162966338) is (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]3O[C@H]3[C@@H](O)[C@@H]12.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GLWQPCVQIMBHJQ-RKRIMTJGSA-N. The full InChI is InChI=1S/C15H22O10/c16-1-4-3-22-14(7-6(4)9(19)13-12(7)24-13)25-15-11(21)10(20)8(18)5(2-17)23-15/h3,5-21H,1-2H2/t5-,6+,7-,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 362.33 g/mol, XLogP of -3.59, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162966338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).