11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C35H30O8P2 — CID 146342982

IUPAC11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cccc2c1OP(=O)(Oc1cccc(OP3(=O)Oc4c(C)cccc4-c4cccc(C)c4O3)c1)Oc1c(C)cccc1C2
InChIInChI=1S/C35H30O8P2/c1-22-10-5-14-26-20-27-15-6-11-23(2)33(27)41-44(36,40-32(22)26)38-28-16-9-17-29(21-28)39-45(37)42-34-24(3)12-7-18-30(34)31-19-8-13-25(4)35(31)43-45/h5-19,21H,20H2,1-4H3
InChIKeyAVGNEFATQCLCLS-UHFFFAOYSA-N
MW640.57 g/mol
LogP10.09
Rot. Bonds4

About 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 146342982) has the molecular formula C35H30O8P2 and a molecular weight of 640.57 g/mol. Its IUPAC name is 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID146342982
Molecular FormulaC35H30O8P2
Molecular Weight640.57 g/mol
Exact Mass640.14
IUPAC Name11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cccc2c1OP(=O)(Oc1cccc(OP3(=O)Oc4c(C)cccc4-c4cccc(C)c4O3)c1)Oc1c(C)cccc1C2
InChIInChI=1S/C35H30O8P2/c1-22-10-5-14-26-20-27-15-6-11-23(2)33(27)41-44(36,40-32(22)26)38-28-16-9-17-29(21-28)39-45(37)42-34-24(3)12-7-18-30(34)31-19-8-13-25(4)35(31)43-45/h5-19,21H,20H2,1-4H3
InChIKeyAVGNEFATQCLCLS-UHFFFAOYSA-N
XLogP10.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.57
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 146342982) is 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1cccc2c1OP(=O)(Oc1cccc(OP3(=O)Oc4c(C)cccc4-c4cccc(C)c4O3)c1)Oc1c(C)cccc1C2.
What is the InChIKey of 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is AVGNEFATQCLCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O8P2/c1-22-10-5-14-26-20-27-15-6-11-23(2)33(27)41-44(36,40-32(22)26)38-28-16-9-17-29(21-28)39-45(37)42-34-24(3)12-7-18-30(34)31-19-8-13-25(4)35(31)43-45/h5-19,21H,20H2,1-4H3.
What are the key properties of 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 640.57 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 146342982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).