2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide

C31H28O5P+ — CID 11191491

IUPAC2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide
SMILESCC1(C)OC2C(O1)C(c1ccccc1)(c1ccccc1)O[P+](=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28O5P/c1-29(2)33-27-28(34-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)36-37(32)35-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3/q+1
InChIKeyGYGBGEFVNOYZOI-UHFFFAOYSA-N
MW511.53 g/mol
LogP7.10
Rot. Bonds4

About 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide

2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide (PubChem CID 11191491) has the molecular formula C31H28O5P+ and a molecular weight of 511.53 g/mol. Its IUPAC name is 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide.

Molecular Properties

Compound Name2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide
PubChem CID11191491
Molecular FormulaC31H28O5P+
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide
SMILESCC1(C)OC2C(O1)C(c1ccccc1)(c1ccccc1)O[P+](=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28O5P/c1-29(2)33-27-28(34-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)36-37(32)35-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3/q+1
InChIKeyGYGBGEFVNOYZOI-UHFFFAOYSA-N
XLogP7.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide?
The IUPAC name of 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide (CID 11191491) is 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide.
What is the SMILES notation for 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide?
The canonical SMILES for 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide is CC1(C)OC2C(O1)C(c1ccccc1)(c1ccccc1)O[P+](=O)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide?
The InChIKey is GYGBGEFVNOYZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O5P/c1-29(2)33-27-28(34-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)36-37(32)35-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3/q+1.
What are the key properties of 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide?
2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide has a molecular weight of 511.53 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide is sourced from PubChem (CID 11191491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).