3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole

C28H48NO2P — CID 14228116

IUPAC3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2OC3CCCCC3N2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H48NO2P/c1-25(2,3)19-17-20(26(4,5)6)24(21(18-19)27(7,8)9)31-32-29(28(10,11)12)22-15-13-14-16-23(22)30-32/h17-18,22-23H,13-16H2,1-12H3
InChIKeyXRHCWEJROUHPSU-UHFFFAOYSA-N
MW461.67 g/mol
LogP8.63
Rot. Bonds2

About 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole

3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole (PubChem CID 14228116) has the molecular formula C28H48NO2P and a molecular weight of 461.67 g/mol. Its IUPAC name is 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole
PubChem CID14228116
Molecular FormulaC28H48NO2P
Molecular Weight461.67 g/mol
Exact Mass461.34
IUPAC Name3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2OC3CCCCC3N2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H48NO2P/c1-25(2,3)19-17-20(26(4,5)6)24(21(18-19)27(7,8)9)31-32-29(28(10,11)12)22-15-13-14-16-23(22)30-32/h17-18,22-23H,13-16H2,1-12H3
InChIKeyXRHCWEJROUHPSU-UHFFFAOYSA-N
XLogP8.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole?
The IUPAC name of 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole (CID 14228116) is 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole.
What is the SMILES notation for 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole?
The canonical SMILES for 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole is CC(C)(C)c1cc(C(C)(C)C)c(OP2OC3CCCCC3N2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole?
The InChIKey is XRHCWEJROUHPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48NO2P/c1-25(2,3)19-17-20(26(4,5)6)24(21(18-19)27(7,8)9)31-32-29(28(10,11)12)22-15-13-14-16-23(22)30-32/h17-18,22-23H,13-16H2,1-12H3.
What are the key properties of 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole?
3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole has a molecular weight of 461.67 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(2,4,6-tritert-butylphenoxy)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxazaphosphole is sourced from PubChem (CID 14228116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).