2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one

C35H36O5 — CID 77295875

IUPAC2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1CC(COCc2ccccc2)(OCc2ccccc2)C(OCc2ccccc2)CC1OCc1ccccc1
InChIInChI=1S/C35H36O5/c36-32-22-35(40-26-31-19-11-4-12-20-31,27-37-23-28-13-5-1-6-14-28)34(39-25-30-17-9-3-10-18-30)21-33(32)38-24-29-15-7-2-8-16-29/h1-20,33-34H,21-27H2
InChIKeyGPMYGHQUOXIBCK-UHFFFAOYSA-N
MW536.67 g/mol
LogP6.69
Rot. Bonds13

About 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one

2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 77295875) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID77295875
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Name2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1CC(COCc2ccccc2)(OCc2ccccc2)C(OCc2ccccc2)CC1OCc1ccccc1
InChIInChI=1S/C35H36O5/c36-32-22-35(40-26-31-19-11-4-12-20-31,27-37-23-28-13-5-1-6-14-28)34(39-25-30-17-9-3-10-18-30)21-33(32)38-24-29-15-7-2-8-16-29/h1-20,33-34H,21-27H2
InChIKeyGPMYGHQUOXIBCK-UHFFFAOYSA-N
XLogP6.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
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(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
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2,3,4,6-tetra-O-benzyl-D-glucose
CID 10940501
(2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-((phenylmethoxy)methyl)cyclohexanone
CID 11028055
2,3,4,6-Tetra-O-benzyl-D-galactono-1,5-lactone
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(2R,3R,4S)-2,3,4,6-tetrakis(benzyloxy)-5-oxohexanal
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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one (CID 77295875) is 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one is O=C1CC(COCc2ccccc2)(OCc2ccccc2)C(OCc2ccccc2)CC1OCc1ccccc1.
What is the InChIKey of 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is GPMYGHQUOXIBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O5/c36-32-22-35(40-26-31-19-11-4-12-20-31,27-37-23-28-13-5-1-6-14-28)34(39-25-30-17-9-3-10-18-30)21-33(32)38-24-29-15-7-2-8-16-29/h1-20,33-34H,21-27H2.
What are the key properties of 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one?
2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 536.67 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 77295875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).