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

C33H34O10 — CID 71122635

IUPAC[(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1OC(C)=O
InChIInChI=1S/C33H34O10/c1-21(34)39-29-28(43-32(42-24(4)37)31(41-23(3)36)30(29)40-22(2)35)20-38-33(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/t28?,29-,30?,31?,32-/m1/s1
InChIKeyGTJGUFOLNHYRQE-LCPVMXSNSA-N
MW590.63 g/mol
LogP4.08
Rot. Bonds10

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

[(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 71122635) has the molecular formula C33H34O10 and a molecular weight of 590.63 g/mol. Its IUPAC name is [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID71122635
Molecular FormulaC33H34O10
Molecular Weight590.63 g/mol
Exact Mass590.22
IUPAC Name[(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1OC(C)=O
InChIInChI=1S/C33H34O10/c1-21(34)39-29-28(43-32(42-24(4)37)31(41-23(3)36)30(29)40-22(2)35)20-38-33(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/t28?,29-,30?,31?,32-/m1/s1
InChIKeyGTJGUFOLNHYRQE-LCPVMXSNSA-N
XLogP4.08
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate (CID 71122635) is [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is GTJGUFOLNHYRQE-LCPVMXSNSA-N. The full InChI is InChI=1S/C33H34O10/c1-21(34)39-29-28(43-32(42-24(4)37)31(41-23(3)36)30(29)40-22(2)35)20-38-33(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/t28?,29-,30?,31?,32-/m1/s1.
What are the key properties of [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate?
[(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 590.63 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 71122635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).