4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole

C22H27O2P — CID 20718104

IUPAC4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
SMILESCP1C(Cc2ccccc2)C2OC(C)(C)OC2C1Cc1ccccc1
InChIInChI=1S/C22H27O2P/c1-22(2)23-20-18(14-16-10-6-4-7-11-16)25(3)19(21(20)24-22)15-17-12-8-5-9-13-17/h4-13,18-21H,14-15H2,1-3H3
InChIKeyXBRNUDGQHGFZBJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.85
Rot. Bonds4

About 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole

4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole (PubChem CID 20718104) has the molecular formula C22H27O2P and a molecular weight of 354.43 g/mol. Its IUPAC name is 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
PubChem CID20718104
Molecular FormulaC22H27O2P
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
SMILESCP1C(Cc2ccccc2)C2OC(C)(C)OC2C1Cc1ccccc1
InChIInChI=1S/C22H27O2P/c1-22(2)23-20-18(14-16-10-6-4-7-11-16)25(3)19(21(20)24-22)15-17-12-8-5-9-13-17/h4-13,18-21H,14-15H2,1-3H3
InChIKeyXBRNUDGQHGFZBJ-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole?
The IUPAC name of 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole (CID 20718104) is 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole.
What is the SMILES notation for 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole?
The canonical SMILES for 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole is CP1C(Cc2ccccc2)C2OC(C)(C)OC2C1Cc1ccccc1.
What is the InChIKey of 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole?
The InChIKey is XBRNUDGQHGFZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O2P/c1-22(2)23-20-18(14-16-10-6-4-7-11-16)25(3)19(21(20)24-22)15-17-12-8-5-9-13-17/h4-13,18-21H,14-15H2,1-3H3.
What are the key properties of 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole?
4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole has a molecular weight of 354.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole is sourced from PubChem (CID 20718104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).