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

C25H38O15 — CID 141343346

IUPAC(3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol
SMILESC[C@@H]1OC([C@]2(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)(Cc3ccccc3)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H38O15/c1-10-14(28)16(30)18(32)21(37-10)25(36)20(39-22-19(33)17(31)15(29)12(8-26)38-22)13(9-27)40-24(35,23(25)34)7-11-5-3-2-4-6-11/h2-6,10,12-23,26-36H,7-9H2,1H3/t10-,12+,13+,14+,15-,16+,17-,18-,19+,20+,21?,22-,23-,24?,25+/m0/s1
InChIKeyODDKAJKWBDGUKC-LZNNVPHYSA-N
MW578.56 g/mol
LogP-5.54
Rot. Bonds7

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

(3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol (PubChem CID 141343346) has the molecular formula C25H38O15 and a molecular weight of 578.56 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol
PubChem CID141343346
Molecular FormulaC25H38O15
Molecular Weight578.56 g/mol
Exact Mass578.22
IUPAC Name(3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol
SMILESC[C@@H]1OC([C@]2(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)(Cc3ccccc3)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H38O15/c1-10-14(28)16(30)18(32)21(37-10)25(36)20(39-22-19(33)17(31)15(29)12(8-26)38-22)13(9-27)40-24(35,23(25)34)7-11-5-3-2-4-6-11/h2-6,10,12-23,26-36H,7-9H2,1H3/t10-,12+,13+,14+,15-,16+,17-,18-,19+,20+,21?,22-,23-,24?,25+/m0/s1
InChIKeyODDKAJKWBDGUKC-LZNNVPHYSA-N
XLogP-5.54
TPSA259.45 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 5-5.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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

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Related Compounds

2-(hydroxymethyl)-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 18345556
(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
CID 141306480
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R)-2,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15156515
(3S,4R,5S,6S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 91858235
(3S,4S,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol;hydrate
CID 142335549
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2S,3R,4R,5S,6R)-3-amino-2-benzyl-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974185
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol?
The IUPAC name of (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol (CID 141343346) is (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol is C[C@@H]1OC([C@]2(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)(Cc3ccccc3)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol?
The InChIKey is ODDKAJKWBDGUKC-LZNNVPHYSA-N. The full InChI is InChI=1S/C25H38O15/c1-10-14(28)16(30)18(32)21(37-10)25(36)20(39-22-19(33)17(31)15(29)12(8-26)38-22)13(9-27)40-24(35,23(25)34)7-11-5-3-2-4-6-11/h2-6,10,12-23,26-36H,7-9H2,1H3/t10-,12+,13+,14+,15-,16+,17-,18-,19+,20+,21?,22-,23-,24?,25+/m0/s1.
What are the key properties of (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol?
(3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol has a molecular weight of 578.56 g/mol, XLogP of -5.54, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-benzyl-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-2,3,4-triol is sourced from PubChem (CID 141343346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).