(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol

C45H41NO8 — CID 20676521

IUPAC(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C45H41NO8/c47-41-40(32-52-45(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37)54-44(53-39-28-26-38(27-29-39)46(48)49)43(51-31-34-18-8-2-9-19-34)42(41)50-30-33-16-6-1-7-17-33/h1-29,40-44,47H,30-32H2/t40-,41+,42+,43-,44-/m1/s1
InChIKeyZLNJSBBYIXPUEC-NXSMLEGGSA-N
MW723.82 g/mol
LogP8.24
Rot. Bonds15

About (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol

(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol (PubChem CID 20676521) has the molecular formula C45H41NO8 and a molecular weight of 723.82 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
PubChem CID20676521
Molecular FormulaC45H41NO8
Molecular Weight723.82 g/mol
Exact Mass723.28
IUPAC Name(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C45H41NO8/c47-41-40(32-52-45(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37)54-44(53-39-28-26-38(27-29-39)46(48)49)43(51-31-34-18-8-2-9-19-34)42(41)50-30-33-16-6-1-7-17-33/h1-29,40-44,47H,30-32H2/t40-,41+,42+,43-,44-/m1/s1
InChIKeyZLNJSBBYIXPUEC-NXSMLEGGSA-N
XLogP8.24
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.82
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 11734771
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
CID 14682815
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
CID 11261767
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
CID 20676533
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14411549
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol?
The IUPAC name of (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol (CID 20676521) is (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol is O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol?
The InChIKey is ZLNJSBBYIXPUEC-NXSMLEGGSA-N. The full InChI is InChI=1S/C45H41NO8/c47-41-40(32-52-45(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37)54-44(53-39-28-26-38(27-29-39)46(48)49)43(51-31-34-18-8-2-9-19-34)42(41)50-30-33-16-6-1-7-17-33/h1-29,40-44,47H,30-32H2/t40-,41+,42+,43-,44-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol?
(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol has a molecular weight of 723.82 g/mol, XLogP of 8.24, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol is sourced from PubChem (CID 20676521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).