(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O9 — CID 44560015

IUPAC(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)[C@@H]1CC[C@]23CO[C@](C)(CC[C@@H]2O)[C@H]3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyHYCSHXRCGZLJNW-FPOJDZHTSA-N
MW432.51 g/mol
LogP-1.10
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44560015) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44560015
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)[C@@H]1CC[C@]23CO[C@](C)(CC[C@@H]2O)[C@H]3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyHYCSHXRCGZLJNW-FPOJDZHTSA-N
XLogP-1.10
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

Ardisianoside B
CID 16109773
Ardisianoside A
CID 16109779
Lysikokianoside 1
CID 44593371
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-5-hydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 46930389
Dictamnoside D
CID 20055915
Ardisianoside E
CID 16109781
(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-(beta-D-Glcp-(1->2))-alpha-L-arabinopyranoside
CID 44419680
Ardisianoside D
CID 16109774
Ardisianoside C
CID 16109780
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 46930487
Clethroidoside E
CID 56598063
Ardisicrenoside A
CID 10260582

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44560015) is (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)[C@@H]1CC[C@]23CO[C@](C)(CC[C@@H]2O)[C@H]3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HYCSHXRCGZLJNW-FPOJDZHTSA-N. The full InChI is InChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 432.51 g/mol, XLogP of -1.10, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44560015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).