(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

C19H34O8 — CID 163339296

IUPAC(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
SMILESCC(CCC12OC(CC1(C)C)CC2(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34O8/c1-10(25-16-15(23)14(22)13(21)12(9-20)26-16)5-6-19-17(2,3)7-11(27-19)8-18(19,4)24/h10-16,20-24H,5-9H2,1-4H3/t10?,11?,12-,13-,14+,15-,16-,18?,19?/m1/s1
InChIKeyMQENNBZSORVHQZ-DVQIAHNFSA-N
MW390.47 g/mol
LogP-0.32
Rot. Bonds6

About (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

(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 (PubChem CID 163339296) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163339296
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name(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
SMILESCC(CCC12OC(CC1(C)C)CC2(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34O8/c1-10(25-16-15(23)14(22)13(21)12(9-20)26-16)5-6-19-17(2,3)7-11(27-19)8-18(19,4)24/h10-16,20-24H,5-9H2,1-4H3/t10?,11?,12-,13-,14+,15-,16-,18?,19?/m1/s1
InChIKeyMQENNBZSORVHQZ-DVQIAHNFSA-N
XLogP-0.32
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
4-hydroxy-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 100933902
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(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
(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
(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
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCC12OC(CC1(C)C)CC2(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is MQENNBZSORVHQZ-DVQIAHNFSA-N. The full InChI is InChI=1S/C19H34O8/c1-10(25-16-15(23)14(22)13(21)12(9-20)26-16)5-6-19-17(2,3)7-11(27-19)8-18(19,4)24/h10-16,20-24H,5-9H2,1-4H3/t10?,11?,12-,13-,14+,15-,16-,18?,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.47 g/mol, XLogP of -0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163339296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).