(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H32O8 — CID 162958843

IUPAC(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h4-5,10-17,20-24H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyWOGLMZTXOUNIQM-REEFUKRJSA-N
MW388.46 g/mol
LogP-0.69
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162958843) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162958843
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h4-5,10-17,20-24H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyWOGLMZTXOUNIQM-REEFUKRJSA-N
XLogP-0.69
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,4S,5R,6S)-4,5-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102338784
2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73319510
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 174160039
(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11292179
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014445
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 131752058
(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014440
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 162851795
(4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3R)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 162957029
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162958843) is (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)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-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WOGLMZTXOUNIQM-REEFUKRJSA-N. The full InChI is InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h4-5,10-17,20-24H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-,15+,16-,17-,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.46 g/mol, XLogP of -0.69, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162958843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).