3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one

C24H21O6P — CID 23416904

IUPAC3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one
SMILESCC1(C)OP2(Oc3ccccc3)(OC1=O)OC(c1ccccc1)=C(c1ccccc1)O2
InChIInChI=1S/C24H21O6P/c1-24(2)23(25)29-31(30-24,26-20-16-10-5-11-17-20)27-21(18-12-6-3-7-13-18)22(28-31)19-14-8-4-9-15-19/h3-17H,1-2H3
InChIKeyXNSGTUBPHLAXOF-UHFFFAOYSA-N
MW436.40 g/mol
LogP6.12
Rot. Bonds4

About 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one

3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one (PubChem CID 23416904) has the molecular formula C24H21O6P and a molecular weight of 436.40 g/mol. Its IUPAC name is 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one
PubChem CID23416904
Molecular FormulaC24H21O6P
Molecular Weight436.40 g/mol
Exact Mass436.11
IUPAC Name3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one
SMILESCC1(C)OP2(Oc3ccccc3)(OC1=O)OC(c1ccccc1)=C(c1ccccc1)O2
InChIInChI=1S/C24H21O6P/c1-24(2)23(25)29-31(30-24,26-20-16-10-5-11-17-20)27-21(18-12-6-3-7-13-18)22(28-31)19-14-8-4-9-15-19/h3-17H,1-2H3
InChIKeyXNSGTUBPHLAXOF-UHFFFAOYSA-N
XLogP6.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one?
The IUPAC name of 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one (CID 23416904) is 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one.
What is the SMILES notation for 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one?
The canonical SMILES for 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one is CC1(C)OP2(Oc3ccccc3)(OC1=O)OC(c1ccccc1)=C(c1ccccc1)O2.
What is the InChIKey of 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one?
The InChIKey is XNSGTUBPHLAXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O6P/c1-24(2)23(25)29-31(30-24,26-20-16-10-5-11-17-20)27-21(18-12-6-3-7-13-18)22(28-31)19-14-8-4-9-15-19/h3-17H,1-2H3.
What are the key properties of 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one?
3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one has a molecular weight of 436.40 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-phenoxy-7,8-diphenyl-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]non-7-en-2-one is sourced from PubChem (CID 23416904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).