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

C34H37NO8 — CID 45481165

IUPAC[5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESC=CCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1NC(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)
InChIKeyQYCIQNVOAMCRQR-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.29
Rot. Bonds12

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

[5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 45481165) has the molecular formula C34H37NO8 and a molecular weight of 587.67 g/mol. Its IUPAC name is [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID45481165
Molecular FormulaC34H37NO8
Molecular Weight587.67 g/mol
Exact Mass587.25
IUPAC Name[5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESC=CCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1NC(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)
InChIKeyQYCIQNVOAMCRQR-UHFFFAOYSA-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 [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate (CID 45481165) is [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate is C=CCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.
What is the InChIKey of [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is QYCIQNVOAMCRQR-UHFFFAOYSA-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).
What are the key properties of [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate?
[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 [5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 45481165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).