2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one

C56H70O11P2 — CID 89225071

IUPAC2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one
SMILESCCCC(C)c1cc(OC)cc(-c2cc(OC)cc(C(C)CCC)c2Op2oc3c(C(C)CCC)cc(OC)cc3c3cc(OC)cc(C(C)CCC)c3o2)c1OP1OC(=O)c2cc(C)ccc2O1
InChIInChI=1S/C56H70O11P2/c1-14-18-34(6)42-25-38(58-10)29-46(52(42)63-68-62-51-23-22-33(5)24-50(51)56(57)67-68)47-30-39(59-11)26-43(35(7)19-15-2)53(47)64-69-65-54-44(36(8)20-16-3)27-40(60-12)31-48(54)49-32-41(61-13)28-45(55(49)66-69)37(9)21-17-4/h22-32,34-37H,14-21H2,1-13H3
InChIKeyYXRDDXSRXJDKEW-UHFFFAOYSA-N
MW981.11 g/mol
LogP17.61
Rot. Bonds21

About 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one

2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 89225071) has the molecular formula C56H70O11P2 and a molecular weight of 981.11 g/mol. Its IUPAC name is 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

Compound Name2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one
PubChem CID89225071
Molecular FormulaC56H70O11P2
Molecular Weight981.11 g/mol
Exact Mass980.44
IUPAC Name2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one
SMILESCCCC(C)c1cc(OC)cc(-c2cc(OC)cc(C(C)CCC)c2Op2oc3c(C(C)CCC)cc(OC)cc3c3cc(OC)cc(C(C)CCC)c3o2)c1OP1OC(=O)c2cc(C)ccc2O1
InChIInChI=1S/C56H70O11P2/c1-14-18-34(6)42-25-38(58-10)29-46(52(42)63-68-62-51-23-22-33(5)24-50(51)56(57)67-68)47-30-39(59-11)26-43(35(7)19-15-2)53(47)64-69-65-54-44(36(8)20-16-3)27-40(60-12)31-48(54)49-32-41(61-13)28-45(55(49)66-69)37(9)21-17-4/h22-32,34-37H,14-21H2,1-13H3
InChIKeyYXRDDXSRXJDKEW-UHFFFAOYSA-N
XLogP17.61
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.11
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one?
The IUPAC name of 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one (CID 89225071) is 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one.
What is the SMILES notation for 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one?
The canonical SMILES for 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one is CCCC(C)c1cc(OC)cc(-c2cc(OC)cc(C(C)CCC)c2Op2oc3c(C(C)CCC)cc(OC)cc3c3cc(OC)cc(C(C)CCC)c3o2)c1OP1OC(=O)c2cc(C)ccc2O1.
What is the InChIKey of 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one?
The InChIKey is YXRDDXSRXJDKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70O11P2/c1-14-18-34(6)42-25-38(58-10)29-46(52(42)63-68-62-51-23-22-33(5)24-50(51)56(57)67-68)47-30-39(59-11)26-43(35(7)19-15-2)53(47)64-69-65-54-44(36(8)20-16-3)27-40(60-12)31-48(54)49-32-41(61-13)28-45(55(49)66-69)37(9)21-17-4/h22-32,34-37H,14-21H2,1-13H3.
What are the key properties of 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one?
2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 981.11 g/mol, XLogP of 17.61, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,10-dimethoxy-4,8-di(pentan-2-yl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-methoxy-3-pentan-2-ylphenyl]-4-methoxy-6-pentan-2-ylphenoxy]-6-methyl-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 89225071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).