(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol

C14H24O9 — CID 11088986

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H]3CC[C@](O)(C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O9/c15-4-6-7(16)8(17)9(18)13(22-6)23-11-5-1-2-14(21,3-5)12(20)10(11)19/h5-13,15-21H,1-4H2/t5-,6+,7+,8-,9+,10+,11-,12-,13-,14-/m0/s1
InChIKeyYZPFOZHZPZOPGO-MWIJGTHOSA-N
MW336.34 g/mol
LogP-3.56
Rot. Bonds3

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol (PubChem CID 11088986) has the molecular formula C14H24O9 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol
PubChem CID11088986
Molecular FormulaC14H24O9
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H]3CC[C@](O)(C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O9/c15-4-6-7(16)8(17)9(18)13(22-6)23-11-5-1-2-14(21,3-5)12(20)10(11)19/h5-13,15-21H,1-4H2/t5-,6+,7+,8-,9+,10+,11-,12-,13-,14-/m0/s1
InChIKeyYZPFOZHZPZOPGO-MWIJGTHOSA-N
XLogP-3.56
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 5-3.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 21121202
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90658168
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol (CID 11088986) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H]3CC[C@](O)(C3)[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-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol?
The InChIKey is YZPFOZHZPZOPGO-MWIJGTHOSA-N. The full InChI is InChI=1S/C14H24O9/c15-4-6-7(16)8(17)9(18)13(22-6)23-11-5-1-2-14(21,3-5)12(20)10(11)19/h5-13,15-21H,1-4H2/t5-,6+,7+,8-,9+,10+,11-,12-,13-,14-/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol has a molecular weight of 336.34 g/mol, XLogP of -3.56, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11088986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).