(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol

C45H48O11 — CID 171127058

IUPAC(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O
InChIInChI=1S/C45H48O11/c46-37-39(48)43(50)53-35(28-51-26-30-16-6-1-7-17-30)41(37)55-44-40(49)38(47)42(36(54-44)29-52-27-31-18-8-2-9-19-31)56-45(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35-44,46-50H,26-29H2/t35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1
InChIKeyYLMGQPATKNKZIF-XKDRZQPRSA-N
MW764.87 g/mol
LogP4.07
Rot. Bonds15

About (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol

(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol (PubChem CID 171127058) has the molecular formula C45H48O11 and a molecular weight of 764.87 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol
PubChem CID171127058
Molecular FormulaC45H48O11
Molecular Weight764.87 g/mol
Exact Mass764.32
IUPAC Name(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O
InChIInChI=1S/C45H48O11/c46-37-39(48)43(50)53-35(28-51-26-30-16-6-1-7-17-30)41(37)55-44-40(49)38(47)42(36(54-44)29-52-27-31-18-8-2-9-19-31)56-45(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35-44,46-50H,26-29H2/t35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1
InChIKeyYLMGQPATKNKZIF-XKDRZQPRSA-N
XLogP4.07
TPSA156.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol with MolForge

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Related Compounds

4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87498109
(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol (CID 171127058) is (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol is O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol?
The InChIKey is YLMGQPATKNKZIF-XKDRZQPRSA-N. The full InChI is InChI=1S/C45H48O11/c46-37-39(48)43(50)53-35(28-51-26-30-16-6-1-7-17-30)41(37)55-44-40(49)38(47)42(36(54-44)29-52-27-31-18-8-2-9-19-31)56-45(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35-44,46-50H,26-29H2/t35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol?
(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol has a molecular weight of 764.87 g/mol, XLogP of 4.07, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-6-(phenylmethoxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 171127058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).