(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol

C40H46O11 — CID 99694818

IUPAC(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESOC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C40H46O11/c41-21-31-33(43)35(45-23-27-13-5-1-6-14-27)37(47-25-29-17-9-3-10-18-29)39(49-31)51-40-38(48-26-30-19-11-4-12-20-30)36(34(44)32(22-42)50-40)46-24-28-15-7-2-8-16-28/h1-20,31-44H,21-26H2/t31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m0/s1
InChIKeyWXWNXVODAVEHEI-AVRSWZDISA-N
MW702.80 g/mol
LogP3.50
Rot. Bonds16

About (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 99694818) has the molecular formula C40H46O11 and a molecular weight of 702.80 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID99694818
Molecular FormulaC40H46O11
Molecular Weight702.80 g/mol
Exact Mass702.30
IUPAC Name(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESOC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C40H46O11/c41-21-31-33(43)35(45-23-27-13-5-1-6-14-27)37(47-25-29-17-9-3-10-18-29)39(49-31)51-40-38(48-26-30-19-11-4-12-20-30)36(34(44)32(22-42)50-40)46-24-28-15-7-2-8-16-28/h1-20,31-44H,21-26H2/t31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m0/s1
InChIKeyWXWNXVODAVEHEI-AVRSWZDISA-N
XLogP3.50
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10259776
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[[(1R,2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-3-ol
CID 122360912
(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 67823537
(3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-ol
CID 91602456
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol (CID 99694818) is (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol is OC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is WXWNXVODAVEHEI-AVRSWZDISA-N. The full InChI is InChI=1S/C40H46O11/c41-21-31-33(43)35(45-23-27-13-5-1-6-14-27)37(47-25-29-17-9-3-10-18-29)39(49-31)51-40-38(48-26-30-19-11-4-12-20-30)36(34(44)32(22-42)50-40)46-24-28-15-7-2-8-16-28/h1-20,31-44H,21-26H2/t31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol?
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 702.80 g/mol, XLogP of 3.50, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 99694818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).