(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C22H40O11 — CID 101377944

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-9(2)11-5-4-10(3)6-12(11)31-22-20(29)18(27)16(25)14(33-22)8-30-21-19(28)17(26)15(24)13(7-23)32-21/h9-29H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyXPYNXQHLAGYIKC-KTAOJQKTSA-N
MW480.55 g/mol
LogP-1.91
Rot. Bonds7

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 101377944) has the molecular formula C22H40O11 and a molecular weight of 480.55 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID101377944
Molecular FormulaC22H40O11
Molecular Weight480.55 g/mol
Exact Mass480.26
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-9(2)11-5-4-10(3)6-12(11)31-22-20(29)18(27)16(25)14(33-22)8-30-21-19(28)17(26)15(24)13(7-23)32-21/h9-29H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyXPYNXQHLAGYIKC-KTAOJQKTSA-N
XLogP-1.91
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.55
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-3,4,5-triol
CID 139767332
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 155466297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 171124046
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 155466292
(1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 10278846
(1R,2R,4S,5R)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 57358164
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 91862592
6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol
CID 131752709
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 132500736
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol
CID 91854555
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol
CID 91861768
(2S,3S,4S,5S,6R)-2-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122522455

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 101377944) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is XPYNXQHLAGYIKC-KTAOJQKTSA-N. The full InChI is InChI=1S/C22H40O11/c1-9(2)11-5-4-10(3)6-12(11)31-22-20(29)18(27)16(25)14(33-22)8-30-21-19(28)17(26)15(24)13(7-23)32-21/h9-29H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 480.55 g/mol, XLogP of -1.91, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101377944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).