3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

C34H44O5Si2 — CID 21072228

IUPAC3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1c(O[Si](C)(C)C(C)(C)C)ccc2c1Oc1c(ccc(O[Si](C)(C)C(C)(C)C)c1C)C21OC(=O)c2ccccc21
InChIInChI=1S/C34H44O5Si2/c1-21-27(38-40(9,10)32(3,4)5)19-17-25-29(21)36-30-22(2)28(39-41(11,12)33(6,7)8)20-18-26(30)34(25)24-16-14-13-15-23(24)31(35)37-34/h13-20H,1-12H3
InChIKeyYOQJMXYPCUVYEX-UHFFFAOYSA-N
MW588.89 g/mol
LogP9.64
Rot. Bonds4

About 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 21072228) has the molecular formula C34H44O5Si2 and a molecular weight of 588.89 g/mol. Its IUPAC name is 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID21072228
Molecular FormulaC34H44O5Si2
Molecular Weight588.89 g/mol
Exact Mass588.27
IUPAC Name3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1c(O[Si](C)(C)C(C)(C)C)ccc2c1Oc1c(ccc(O[Si](C)(C)C(C)(C)C)c1C)C21OC(=O)c2ccccc21
InChIInChI=1S/C34H44O5Si2/c1-21-27(38-40(9,10)32(3,4)5)19-17-25-29(21)36-30-22(2)28(39-41(11,12)33(6,7)8)20-18-26(30)34(25)24-16-14-13-15-23(24)31(35)37-34/h13-20H,1-12H3
InChIKeyYOQJMXYPCUVYEX-UHFFFAOYSA-N
XLogP9.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.89
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 21072228) is 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1c(O[Si](C)(C)C(C)(C)C)ccc2c1Oc1c(ccc(O[Si](C)(C)C(C)(C)C)c1C)C21OC(=O)c2ccccc21.
What is the InChIKey of 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YOQJMXYPCUVYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O5Si2/c1-21-27(38-40(9,10)32(3,4)5)19-17-25-29(21)36-30-22(2)28(39-41(11,12)33(6,7)8)20-18-26(30)34(25)24-16-14-13-15-23(24)31(35)37-34/h13-20H,1-12H3.
What are the key properties of 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 588.89 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 21072228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).