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

C34H37NO8 — CID 11273307

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESC=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C34H37NO8/c1-5-21-39-33-30(35-23(2)36)32(42-25(4)38)31(41-24(3)37)29(43-33)22-40-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h5-20,29-33H,1,21-22H2,2-4H3,(H,35,36)/t29-,30-,31-,32-,33-/m1/s1
InChIKeyQYCIQNVOAMCRQR-YKNMHBIISA-N
MW587.67 g/mol
LogP4.29
Rot. Bonds12

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

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 11273307) has the molecular formula C34H37NO8 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID11273307
Molecular FormulaC34H37NO8
Molecular Weight587.67 g/mol
Exact Mass587.25
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESC=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C34H37NO8/c1-5-21-39-33-30(35-23(2)36)32(42-25(4)38)31(41-24(3)37)29(43-33)22-40-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h5-20,29-33H,1,21-22H2,2-4H3,(H,35,36)/t29-,30-,31-,32-,33-/m1/s1
InChIKeyQYCIQNVOAMCRQR-YKNMHBIISA-N
XLogP4.29
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate (CID 11273307) is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate is C=CCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is QYCIQNVOAMCRQR-YKNMHBIISA-N. The full InChI is InChI=1S/C34H37NO8/c1-5-21-39-33-30(35-23(2)36)32(42-25(4)38)31(41-24(3)37)29(43-33)22-40-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h5-20,29-33H,1,21-22H2,2-4H3,(H,35,36)/t29-,30-,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 587.67 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11273307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).