(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H36O8 — CID 101426793

IUPAC(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](CC[C@H]1[C@H](CO)C[C@H](O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16+,17-,18-/m1/s1
InChIKeyZDAANEWOAITQAQ-IVBSIHMHSA-N
MW392.49 g/mol
LogP-0.62
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101426793) has the molecular formula C19H36O8 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101426793
Molecular FormulaC19H36O8
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](CC[C@H]1[C@H](CO)C[C@H](O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16+,17-,18-/m1/s1
InChIKeyZDAANEWOAITQAQ-IVBSIHMHSA-N
XLogP-0.62
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(1R,2R,5S)-5-hydroxy-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclohexyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51692959
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
CID 125039885
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)butan-2-yloxy]oxane-3,4,5-triol
CID 163339296
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101426793) is (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@H]1[C@H](CO)C[C@H](O)CC1(C)C)O[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-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZDAANEWOAITQAQ-IVBSIHMHSA-N. The full InChI is InChI=1S/C19H36O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 392.49 g/mol, XLogP of -0.62, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101426793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).