3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol

C32H33N2O5P — CID 19431892

IUPAC3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol
SMILESO=P12OC(C(O)C(Cc3ccccc3)N1Cc1ccc(O)cc1)C(Cc1ccccc1)N2Cc1ccc(O)cc1
InChIInChI=1S/C32H33N2O5P/c35-27-15-11-25(12-16-27)21-33-29(19-23-7-3-1-4-8-23)31(37)32-30(20-24-9-5-2-6-10-24)34(40(33,38)39-32)22-26-13-17-28(36)18-14-26/h1-18,29-32,35-37H,19-22H2
InChIKeyONQTZPXYRUOCSA-UHFFFAOYSA-N
MW556.60 g/mol
LogP5.51
Rot. Bonds8

About 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol

3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol (PubChem CID 19431892) has the molecular formula C32H33N2O5P and a molecular weight of 556.60 g/mol. Its IUPAC name is 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol
PubChem CID19431892
Molecular FormulaC32H33N2O5P
Molecular Weight556.60 g/mol
Exact Mass556.21
IUPAC Name3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol
SMILESO=P12OC(C(O)C(Cc3ccccc3)N1Cc1ccc(O)cc1)C(Cc1ccccc1)N2Cc1ccc(O)cc1
InChIInChI=1S/C32H33N2O5P/c35-27-15-11-25(12-16-27)21-33-29(19-23-7-3-1-4-8-23)31(37)32-30(20-24-9-5-2-6-10-24)34(40(33,38)39-32)22-26-13-17-28(36)18-14-26/h1-18,29-32,35-37H,19-22H2
InChIKeyONQTZPXYRUOCSA-UHFFFAOYSA-N
XLogP5.51
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol?
The IUPAC name of 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol (CID 19431892) is 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol is O=P12OC(C(O)C(Cc3ccccc3)N1Cc1ccc(O)cc1)C(Cc1ccccc1)N2Cc1ccc(O)cc1.
What is the InChIKey of 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol?
The InChIKey is ONQTZPXYRUOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O5P/c35-27-15-11-25(12-16-27)21-33-29(19-23-7-3-1-4-8-23)31(37)32-30(20-24-9-5-2-6-10-24)34(40(33,38)39-32)22-26-13-17-28(36)18-14-26/h1-18,29-32,35-37H,19-22H2.
What are the key properties of 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol?
3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol has a molecular weight of 556.60 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzyl-2,7-bis[(4-hydroxyphenyl)methyl]-1-oxo-8-oxa-2,7-diaza-1λ5-phosphabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 19431892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).