(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol

C21H36O11 — CID 162955209

IUPAC(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
SMILESC=C[C@@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O11/c1-4-20(3,7-5-6-12(2)8-22)32-18-16(26)15(25)14(24)13(31-18)9-29-19-17(27)21(28,10-23)11-30-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3/b12-6+/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyAERYFVMMYBNMCL-LIFHZFPESA-N
MW464.51 g/mol
LogP-2.07
Rot. Bonds11

About (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162955209) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
PubChem CID162955209
Molecular FormulaC21H36O11
Molecular Weight464.51 g/mol
Exact Mass464.23
IUPAC Name(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
SMILESC=C[C@@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O11/c1-4-20(3,7-5-6-12(2)8-22)32-18-16(26)15(25)14(24)13(31-18)9-29-19-17(27)21(28,10-23)11-30-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3/b12-6+/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyAERYFVMMYBNMCL-LIFHZFPESA-N
XLogP-2.07
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.51
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol (CID 162955209) is (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol is C=C[C@@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is AERYFVMMYBNMCL-LIFHZFPESA-N. The full InChI is InChI=1S/C21H36O11/c1-4-20(3,7-5-6-12(2)8-22)32-18-16(26)15(25)14(24)13(31-18)9-29-19-17(27)21(28,10-23)11-30-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3/b12-6+/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 464.51 g/mol, XLogP of -2.07, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162955209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).