3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C34H36O5 — CID 141437392

IUPAC3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESc1ccc(COCC2OC(OCc3ccccc3)CCC2(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C34H36O5/c1-5-13-28(14-6-1)23-35-27-32-34(37-25-30-17-9-3-10-18-30,38-26-31-19-11-4-12-20-31)22-21-33(39-32)36-24-29-15-7-2-8-16-29/h1-20,32-33H,21-27H2
InChIKeyABJHYQHTLIUMMY-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.05
Rot. Bonds13

About 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 141437392) has the molecular formula C34H36O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID141437392
Molecular FormulaC34H36O5
Molecular Weight524.66 g/mol
Exact Mass524.26
IUPAC Name3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESc1ccc(COCC2OC(OCc3ccccc3)CCC2(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C34H36O5/c1-5-13-28(14-6-1)23-35-27-32-34(37-25-30-17-9-3-10-18-30,38-26-31-19-11-4-12-20-31)22-21-33(39-32)36-24-29-15-7-2-8-16-29/h1-20,32-33H,21-27H2
InChIKeyABJHYQHTLIUMMY-UHFFFAOYSA-N
XLogP7.05
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 74402872
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(1R,5S,6R,8R)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,7-dioxabicyclo[3.2.1]octan-8-ol
CID 53243554
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
5,5-difluoro-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 153362035
2-phenylmethoxyoxetane
CID 23030739
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
2-methyl-6-phenylmethoxyoxane
CID 85344658
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535

Frequently Asked Questions

What is the IUPAC name of 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 141437392) is 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is c1ccc(COCC2OC(OCc3ccccc3)CCC2(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is ABJHYQHTLIUMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O5/c1-5-13-28(14-6-1)23-35-27-32-34(37-25-30-17-9-3-10-18-30,38-26-31-19-11-4-12-20-31)22-21-33(39-32)36-24-29-15-7-2-8-16-29/h1-20,32-33H,21-27H2.
What are the key properties of 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 524.66 g/mol, XLogP of 7.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 141437392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).