(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol

C17H26O7 — CID 91617678

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13-,14-,15+,16-,17-/m1/s1
InChIKeyFGIRFSQAJATKED-NBYNOWDBSA-N
MW342.39 g/mol
LogP-0.17
Rot. Bonds7

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 91617678) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID91617678
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
SMILESCOc1ccc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13-,14-,15+,16-,17-/m1/s1
InChIKeyFGIRFSQAJATKED-NBYNOWDBSA-N
XLogP-0.17
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol (CID 91617678) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol is COc1ccc(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is FGIRFSQAJATKED-NBYNOWDBSA-N. The full InChI is InChI=1S/C17H26O7/c1-10(3-4-11-5-7-12(22-2)8-6-11)23-17-16(21)15(20)14(19)13(9-18)24-17/h5-8,10,13-21H,3-4,9H2,1-2H3/t10-,13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 342.39 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 91617678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).