6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide

C29H27N2O4P — CID 58900501

IUPAC6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide
SMILESO=P1(O)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C29H27N2O4P/c32-36(33)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(35-21-34-26)29(31-36,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H3,30,31,32,33)
InChIKeyWKFOMBABXZYTRS-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.91
Rot. Bonds4

About 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide

6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide (PubChem CID 58900501) has the molecular formula C29H27N2O4P and a molecular weight of 498.52 g/mol. Its IUPAC name is 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide.

Molecular Properties

Compound Name6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide
PubChem CID58900501
Molecular FormulaC29H27N2O4P
Molecular Weight498.52 g/mol
Exact Mass498.17
IUPAC Name6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide
SMILESO=P1(O)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C29H27N2O4P/c32-36(33)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(35-21-34-26)29(31-36,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H3,30,31,32,33)
InChIKeyWKFOMBABXZYTRS-UHFFFAOYSA-N
XLogP4.91
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide?
The IUPAC name of 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide (CID 58900501) is 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide.
What is the SMILES notation for 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide?
The canonical SMILES for 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide is O=P1(O)NC(c2ccccc2)(c2ccccc2)C2OCOC2C(c2ccccc2)(c2ccccc2)N1.
What is the InChIKey of 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide?
The InChIKey is WKFOMBABXZYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O4P/c32-36(33)30-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)26-27(35-21-34-26)29(31-36,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H3,30,31,32,33).
What are the key properties of 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide?
6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide has a molecular weight of 498.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine 6-oxide is sourced from PubChem (CID 58900501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).