(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol

C28H38O13 — CID 102068966

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCc2cc(COCc3ccccc3)cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H38O13/c29-9-19-21(31)23(33)25(35)27(40-19)38-13-17-6-16(12-37-11-15-4-2-1-3-5-15)7-18(8-17)14-39-28-26(36)24(34)22(32)20(10-30)41-28/h1-8,19-36H,9-14H2/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyOCJDJEBIVJPHOS-CJBKXDKDSA-N
MW582.60 g/mol
LogP-1.96
Rot. Bonds12

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol (PubChem CID 102068966) has the molecular formula C28H38O13 and a molecular weight of 582.60 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
PubChem CID102068966
Molecular FormulaC28H38O13
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCc2cc(COCc3ccccc3)cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H38O13/c29-9-19-21(31)23(33)25(35)27(40-19)38-13-17-6-16(12-37-11-15-4-2-1-3-5-15)7-18(8-17)14-39-28-26(36)24(34)22(32)20(10-30)41-28/h1-8,19-36H,9-14H2/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyOCJDJEBIVJPHOS-CJBKXDKDSA-N
XLogP-1.96
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 5-1.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2S,3S,4S,5R,6S)-4-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,5-diol
CID 93088189
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
(2R,3R,4S,5R,6R)-2-[1,3-bis[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101449850
(2R,3R,4R,5R)-2-phenylmethoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 56839704
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(pyridin-3-ylmethoxy)oxane-3,4,5-triol
CID 101108069
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 74378451
dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
CID 146479560

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol (CID 102068966) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCc2cc(COCc3ccccc3)cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol?
The InChIKey is OCJDJEBIVJPHOS-CJBKXDKDSA-N. The full InChI is InChI=1S/C28H38O13/c29-9-19-21(31)23(33)25(35)27(40-19)38-13-17-6-16(12-37-11-15-4-2-1-3-5-15)7-18(8-17)14-39-28-26(36)24(34)22(32)20(10-30)41-28/h1-8,19-36H,9-14H2/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol has a molecular weight of 582.60 g/mol, XLogP of -1.96, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 102068966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).