(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

C21H38O15 — CID 89002434

IUPAC(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O15/c1-7(2)31-20-16(29)15(28)19(11(6-24)33-20)36-21-17(30)14(27)18(10(5-23)34-21)35-12-3-8(25)13(26)9(4-22)32-12/h7-30H,3-6H2,1-2H3/t8-,9-,10-,11-,12?,13-,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyBAHZKPMCXQFEON-RXZWNJFWSA-N
MW530.52 g/mol
LogP-5.11
Rot. Bonds9

About (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 89002434) has the molecular formula C21H38O15 and a molecular weight of 530.52 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID89002434
Molecular FormulaC21H38O15
Molecular Weight530.52 g/mol
Exact Mass530.22
IUPAC Name(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O15/c1-7(2)31-20-16(29)15(28)19(11(6-24)33-20)36-21-17(30)14(27)18(10(5-23)34-21)35-12-3-8(25)13(26)9(4-22)32-12/h7-30H,3-6H2,1-2H3/t8-,9-,10-,11-,12?,13-,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyBAHZKPMCXQFEON-RXZWNJFWSA-N
XLogP-5.11
TPSA237.45 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 5-5.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2R,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 118580562
(2R,3R,4S,5S,6R)-2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859061
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-6-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59025262
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-azido-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10874923
6-(hydroxymethyl)-2,4,5-tri(propan-2-yloxy)oxan-3-ol
CID 159693212
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1,3-dihydroxypropan-2-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101255054

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (CID 89002434) is (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is CC(C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is BAHZKPMCXQFEON-RXZWNJFWSA-N. The full InChI is InChI=1S/C21H38O15/c1-7(2)31-20-16(29)15(28)19(11(6-24)33-20)36-21-17(30)14(27)18(10(5-23)34-21)35-12-3-8(25)13(26)9(4-22)32-12/h7-30H,3-6H2,1-2H3/t8-,9-,10-,11-,12?,13-,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 530.52 g/mol, XLogP of -5.11, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 89002434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).