4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]

C29H43AsO4 — CID 13443227

IUPAC4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[As]1(C)(O2)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C29H43AsO4/c1-26(2,3)18-14-20(28(7,8)9)24-22(16-18)31-30(13,33-24)32-23-17-19(27(4,5)6)15-21(25(23)34-30)29(10,11)12/h14-17H,1-13H3
InChIKeyGSRAWDNOPAAMME-UHFFFAOYSA-N
MW530.58 g/mol
LogP8.14
Rot. Bonds

About 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]

4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole] (PubChem CID 13443227) has the molecular formula C29H43AsO4 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole].

Molecular Properties

Compound Name4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]
PubChem CID13443227
Molecular FormulaC29H43AsO4
Molecular Weight530.58 g/mol
Exact Mass530.24
IUPAC Name4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[As]1(C)(O2)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C29H43AsO4/c1-26(2,3)18-14-20(28(7,8)9)24-22(16-18)31-30(13,33-24)32-23-17-19(27(4,5)6)15-21(25(23)34-30)29(10,11)12/h14-17H,1-13H3
InChIKeyGSRAWDNOPAAMME-UHFFFAOYSA-N
XLogP8.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]?
The IUPAC name of 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole] (CID 13443227) is 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole].
What is the SMILES notation for 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]?
The canonical SMILES for 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole] is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[As]1(C)(O2)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]?
The InChIKey is GSRAWDNOPAAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43AsO4/c1-26(2,3)18-14-20(28(7,8)9)24-22(16-18)31-30(13,33-24)32-23-17-19(27(4,5)6)15-21(25(23)34-30)29(10,11)12/h14-17H,1-13H3.
What are the key properties of 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole]?
4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole] has a molecular weight of 530.58 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4',6,6'-tetratert-butyl-2-methyl-2,2'-spirobi[1,3,2lambda5-benzodioxarsole] is sourced from PubChem (CID 13443227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).