[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate

C37H35NO11 — CID 14682815

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C37H35NO11/c1-24(39)45-33-32(23-44-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)49-36(35(47-26(3)41)34(33)46-25(2)40)48-31-21-19-30(20-22-31)38(42)43/h4-22,32-36H,23H2,1-3H3/t32-,33-,34+,35-,36-/m1/s1
InChIKeyJVGQFNWGESQEFT-SQGINLDNSA-N
MW669.68 g/mol
LogP5.50
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 14682815) has the molecular formula C37H35NO11 and a molecular weight of 669.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID14682815
Molecular FormulaC37H35NO11
Molecular Weight669.68 g/mol
Exact Mass669.22
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C37H35NO11/c1-24(39)45-33-32(23-44-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)49-36(35(47-26(3)41)34(33)46-25(2)40)48-31-21-19-30(20-22-31)38(42)43/h4-22,32-36H,23H2,1-3H3/t32-,33-,34+,35-,36-/m1/s1
InChIKeyJVGQFNWGESQEFT-SQGINLDNSA-N
XLogP5.50
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.68
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919
[(3R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 131700695
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597
(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 20676521
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 101133692

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate (CID 14682815) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is JVGQFNWGESQEFT-SQGINLDNSA-N. The full InChI is InChI=1S/C37H35NO11/c1-24(39)45-33-32(23-44-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)49-36(35(47-26(3)41)34(33)46-25(2)40)48-31-21-19-30(20-22-31)38(42)43/h4-22,32-36H,23H2,1-3H3/t32-,33-,34+,35-,36-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 669.68 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 14682815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).