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

C41H40O6 — CID 4031110

IUPAC2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H40O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,37-41H,26-30H2
InChIKeyHPOVDBADAVTVDU-UHFFFAOYSA-N
MW628.77 g/mol
LogP7.50
Rot. Bonds15

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

2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one (PubChem CID 4031110) has the molecular formula C41H40O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
PubChem CID4031110
Molecular FormulaC41H40O6
Molecular Weight628.77 g/mol
Exact Mass628.28
IUPAC Name2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H40O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,37-41H,26-30H2
InChIKeyHPOVDBADAVTVDU-UHFFFAOYSA-N
XLogP7.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
The IUPAC name of 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one (CID 4031110) is 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one.
What is the SMILES notation for 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
The canonical SMILES for 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one is O=C1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
The InChIKey is HPOVDBADAVTVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,37-41H,26-30H2.
What are the key properties of 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one?
2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one has a molecular weight of 628.77 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one is sourced from PubChem (CID 4031110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).