2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one

C41H42O7P2 — CID 71049763

IUPAC2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one
SMILESCCCC(C)c1cc(C)cc(-c2cc(C)cc(C(C)CCC)c2OP2Oc3cccc4cccc(c34)O2)c1OP1OC(=O)c2ccccc2O1
InChIInChI=1S/C41H42O7P2/c1-7-13-27(5)31-21-25(3)23-33(39(31)46-49-44-36-19-11-15-29-16-12-20-37(45-49)38(29)36)34-24-26(4)22-32(28(6)14-8-2)40(34)47-50-43-35-18-10-9-17-30(35)41(42)48-50/h9-12,15-24,27-28H,7-8,13-14H2,1-6H3
InChIKeyHKRWTPGLUUMBIT-UHFFFAOYSA-N
MW708.73 g/mol
LogP12.86
Rot. Bonds11

About 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one

2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 71049763) has the molecular formula C41H42O7P2 and a molecular weight of 708.73 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

Compound Name2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one
PubChem CID71049763
Molecular FormulaC41H42O7P2
Molecular Weight708.73 g/mol
Exact Mass708.24
IUPAC Name2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one
SMILESCCCC(C)c1cc(C)cc(-c2cc(C)cc(C(C)CCC)c2OP2Oc3cccc4cccc(c34)O2)c1OP1OC(=O)c2ccccc2O1
InChIInChI=1S/C41H42O7P2/c1-7-13-27(5)31-21-25(3)23-33(39(31)46-49-44-36-19-11-15-29-16-12-20-37(45-49)38(29)36)34-24-26(4)22-32(28(6)14-8-2)40(34)47-50-43-35-18-10-9-17-30(35)41(42)48-50/h9-12,15-24,27-28H,7-8,13-14H2,1-6H3
InChIKeyHKRWTPGLUUMBIT-UHFFFAOYSA-N
XLogP12.86
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?
The IUPAC name of 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one (CID 71049763) is 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one.
What is the SMILES notation for 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?
The canonical SMILES for 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one is CCCC(C)c1cc(C)cc(-c2cc(C)cc(C(C)CCC)c2OP2Oc3cccc4cccc(c34)O2)c1OP1OC(=O)c2ccccc2O1.
What is the InChIKey of 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?
The InChIKey is HKRWTPGLUUMBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O7P2/c1-7-13-27(5)31-21-25(3)23-33(39(31)46-49-44-36-19-11-15-29-16-12-20-37(45-49)38(29)36)34-24-26(4)22-32(28(6)14-8-2)40(34)47-50-43-35-18-10-9-17-30(35)41(42)48-50/h9-12,15-24,27-28H,7-8,13-14H2,1-6H3.
What are the key properties of 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?
2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 708.73 g/mol, XLogP of 12.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-5-methyl-3-pentan-2-ylphenyl]-4-methyl-6-pentan-2-ylphenoxy]-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 71049763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).