(2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol

C23H42O9 — CID 162943699

IUPAC(2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O
InChIInChI=1S/C23H42O9/c1-13(7-6-9-23(4,5)28)8-10-29-22-20(27)19(26)18(25)17(32-22)12-30-21-15(3)14(2)16(11-24)31-21/h8,14-22,24-28H,6-7,9-12H2,1-5H3/b13-8+/t14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyQBTBRUNHKDMUKA-WYSXDBPOSA-N
MW462.58 g/mol
LogP0.70
Rot. Bonds11

About (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 162943699) has the molecular formula C23H42O9 and a molecular weight of 462.58 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID162943699
Molecular FormulaC23H42O9
Molecular Weight462.58 g/mol
Exact Mass462.28
IUPAC Name(2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O
InChIInChI=1S/C23H42O9/c1-13(7-6-9-23(4,5)28)8-10-29-22-20(27)19(26)18(25)17(32-22)12-30-21-15(3)14(2)16(11-24)31-21/h8,14-22,24-28H,6-7,9-12H2,1-5H3/b13-8+/t14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyQBTBRUNHKDMUKA-WYSXDBPOSA-N
XLogP0.70
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 162943699) is (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol is C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is QBTBRUNHKDMUKA-WYSXDBPOSA-N. The full InChI is InChI=1S/C23H42O9/c1-13(7-6-9-23(4,5)28)8-10-29-22-20(27)19(26)18(25)17(32-22)12-30-21-15(3)14(2)16(11-24)31-21/h8,14-22,24-28H,6-7,9-12H2,1-5H3/b13-8+/t14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 462.58 g/mol, XLogP of 0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enoxy]-6-[[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 162943699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).