(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H26O9 — CID 10091529

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Cc3ccccc3)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H26O9/c19-7-12-13(21)15(23)16(24)18(26-12)27-17-10(20)8-25-11(14(17)22)6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m1/s1
InChIKeyBMEAHECQHNSVNF-ZKYTVDFQSA-N
MW386.40 g/mol
LogP-2.47
Rot. Bonds5

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10091529) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10091529
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Cc3ccccc3)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H26O9/c19-7-12-13(21)15(23)16(24)18(26-12)27-17-10(20)8-25-11(14(17)22)6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m1/s1
InChIKeyBMEAHECQHNSVNF-ZKYTVDFQSA-N
XLogP-2.47
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 5-2.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 93234247
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 91862423
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101471944
(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147761063
2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 162919273
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177396852
(2R,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162899851
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 74378451
(2R,5S)-2-[(2R,5S)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971830
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91854524
(2R,5S)-2-[(3S,6R)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147614951

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10091529) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Cc3ccccc3)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BMEAHECQHNSVNF-ZKYTVDFQSA-N. The full InChI is InChI=1S/C18H26O9/c19-7-12-13(21)15(23)16(24)18(26-12)27-17-10(20)8-25-11(14(17)22)6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 386.40 g/mol, XLogP of -2.47, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-benzyl-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10091529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).