6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid

C26H28O5Si — CID 69228002

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1c2c(C(=O)O)c(c(-c3ccccc3)c1-c1ccccc1)OCO2
InChIInChI=1S/C26H28O5Si/c1-26(2,3)32(4,5)31-24-20(18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)22-21(25(27)28)23(24)30-16-29-22/h6-15H,16H2,1-5H3,(H,27,28)
InChIKeyALROAVRGVPHUID-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.83
Rot. Bonds5

About 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid

6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid (PubChem CID 69228002) has the molecular formula C26H28O5Si and a molecular weight of 448.59 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid
PubChem CID69228002
Molecular FormulaC26H28O5Si
Molecular Weight448.59 g/mol
Exact Mass448.17
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1c2c(C(=O)O)c(c(-c3ccccc3)c1-c1ccccc1)OCO2
InChIInChI=1S/C26H28O5Si/c1-26(2,3)32(4,5)31-24-20(18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)22-21(25(27)28)23(24)30-16-29-22/h6-15H,16H2,1-5H3,(H,27,28)
InChIKeyALROAVRGVPHUID-UHFFFAOYSA-N
XLogP6.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.83
H-Bond Donors ≤ 51
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 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid (CID 69228002) is 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid is CC(C)(C)[Si](C)(C)Oc1c2c(C(=O)O)c(c(-c3ccccc3)c1-c1ccccc1)OCO2.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid?
The InChIKey is ALROAVRGVPHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5Si/c1-26(2,3)32(4,5)31-24-20(18-14-10-7-11-15-18)19(17-12-8-6-9-13-17)22-21(25(27)28)23(24)30-16-29-22/h6-15H,16H2,1-5H3,(H,27,28).
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid?
6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid has a molecular weight of 448.59 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid is sourced from PubChem (CID 69228002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).