3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one

C34H34O6 — CID 4585508

IUPAC3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
SMILESO=C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2
InChIKeyBUBVLQDEIIUIQG-UHFFFAOYSA-N
MW538.64 g/mol
LogP5.88
Rot. Bonds13

About 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one

3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one (PubChem CID 4585508) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one.

Molecular Properties

Compound Name3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
PubChem CID4585508
Molecular FormulaC34H34O6
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
SMILESO=C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2
InChIKeyBUBVLQDEIIUIQG-UHFFFAOYSA-N
XLogP5.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one 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 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
The IUPAC name of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one (CID 4585508) is 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one.
What is the SMILES notation for 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
The canonical SMILES for 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one is O=C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
The InChIKey is BUBVLQDEIIUIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2.
What are the key properties of 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one has a molecular weight of 538.64 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one is sourced from PubChem (CID 4585508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).