benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate

C37H49O6P — CID 21199614

IUPACbenzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(OCC(=O)OCc1ccccc1)Oc1c-2cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C37H49O6P/c1-34(2,3)25-18-27-28-19-26(35(4,5)6)21-30(37(10,11)12)33(28)43-44(39,42-32(27)29(20-25)36(7,8)9)41-23-31(38)40-22-24-16-14-13-15-17-24/h13-21H,22-23H2,1-12H3
InChIKeyRLXNHDLDQXOERB-UHFFFAOYSA-N
MW620.77 g/mol
LogP10.18
Rot. Bonds5

About benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate

benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate (PubChem CID 21199614) has the molecular formula C37H49O6P and a molecular weight of 620.77 g/mol. Its IUPAC name is benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate.

Molecular Properties

Compound Namebenzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate
PubChem CID21199614
Molecular FormulaC37H49O6P
Molecular Weight620.77 g/mol
Exact Mass620.33
IUPAC Namebenzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(OCC(=O)OCc1ccccc1)Oc1c-2cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C37H49O6P/c1-34(2,3)25-18-27-28-19-26(35(4,5)6)21-30(37(10,11)12)33(28)43-44(39,42-32(27)29(20-25)36(7,8)9)41-23-31(38)40-22-24-16-14-13-15-17-24/h13-21H,22-23H2,1-12H3
InChIKeyRLXNHDLDQXOERB-UHFFFAOYSA-N
XLogP10.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57323126
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 3,3-dimethoxybutanoate
CID 134185532
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
(2-oxo-2-phenylmethoxyethyl) (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 134410908
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate?
The IUPAC name of benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate (CID 21199614) is benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate.
What is the SMILES notation for benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate?
The canonical SMILES for benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(OCC(=O)OCc1ccccc1)Oc1c-2cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate?
The InChIKey is RLXNHDLDQXOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49O6P/c1-34(2,3)25-18-27-28-19-26(35(4,5)6)21-30(37(10,11)12)33(28)43-44(39,42-32(27)29(20-25)36(7,8)9)41-23-31(38)40-22-24-16-14-13-15-17-24/h13-21H,22-23H2,1-12H3.
What are the key properties of benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate?
benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate has a molecular weight of 620.77 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate is sourced from PubChem (CID 21199614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).