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

C33H35NO9 — CID 2817438

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H35NO9/c1-21(35)34-29-31(41-23(3)37)30(40-22(2)36)28(43-32(29)42-24(4)38)20-39-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20H2,1-4H3,(H,34,35)/t28-,29-,30-,31-,32+/m1/s1
InChIKeySDKBHKMVFPXAOA-ROQXEPJXSA-N
MW589.64 g/mol
LogP3.65
Rot. Bonds10

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

[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 2817438) has the molecular formula C33H35NO9 and a molecular weight of 589.64 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID2817438
Molecular FormulaC33H35NO9
Molecular Weight589.64 g/mol
Exact Mass589.23
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H35NO9/c1-21(35)34-29-31(41-23(3)37)30(40-22(2)36)28(43-32(29)42-24(4)38)20-39-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20H2,1-4H3,(H,34,35)/t28-,29-,30-,31-,32+/m1/s1
InChIKeySDKBHKMVFPXAOA-ROQXEPJXSA-N
XLogP3.65
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate (CID 2817438) is [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is SDKBHKMVFPXAOA-ROQXEPJXSA-N. The full InChI is InChI=1S/C33H35NO9/c1-21(35)34-29-31(41-23(3)37)30(40-22(2)36)28(43-32(29)42-24(4)38)20-39-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20H2,1-4H3,(H,34,35)/t28-,29-,30-,31-,32+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 589.64 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 2817438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).