3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one

C27H28O6 — CID 74953485

IUPAC3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C(OCc2ccccc2)C(O)C(OCc2ccccc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C27H28O6/c28-22-25(31-16-19-10-4-1-5-11-19)23(29)27(33-18-21-14-8-3-9-15-21)24(30)26(22)32-17-20-12-6-2-7-13-20/h1-15,22-23,25-29H,16-18H2
InChIKeyXANDSGYCZAUHOH-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.05
Rot. Bonds9

About 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one

3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one (PubChem CID 74953485) has the molecular formula C27H28O6 and a molecular weight of 448.51 g/mol. Its IUPAC name is 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one
PubChem CID74953485
Molecular FormulaC27H28O6
Molecular Weight448.51 g/mol
Exact Mass448.19
IUPAC Name3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C(OCc2ccccc2)C(O)C(OCc2ccccc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C27H28O6/c28-22-25(31-16-19-10-4-1-5-11-19)23(29)27(33-18-21-14-8-3-9-15-21)24(30)26(22)32-17-20-12-6-2-7-13-20/h1-15,22-23,25-29H,16-18H2
InChIKeyXANDSGYCZAUHOH-UHFFFAOYSA-N
XLogP3.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one?
The IUPAC name of 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one (CID 74953485) is 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one.
What is the SMILES notation for 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one?
The canonical SMILES for 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one is O=C1C(OCc2ccccc2)C(O)C(OCc2ccccc2)C(O)C1OCc1ccccc1.
What is the InChIKey of 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one?
The InChIKey is XANDSGYCZAUHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c28-22-25(31-16-19-10-4-1-5-11-19)23(29)27(33-18-21-14-8-3-9-15-21)24(30)26(22)32-17-20-12-6-2-7-13-20/h1-15,22-23,25-29H,16-18H2.
What are the key properties of 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one?
3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one has a molecular weight of 448.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexan-1-one is sourced from PubChem (CID 74953485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).