[(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate

C26H40O5Si — CID 134940239

IUPAC[(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C[C@@H]2CC3C(C2=O)[C@H]3COC(=O)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40O5Si/c1-25(2,3)24(28)30-15-19-18-14-17(23(27)22(18)19)12-16-10-11-20(29-7)21(13-16)31-32(8,9)26(4,5)6/h10-11,13,17-19,22H,12,14-15H2,1-9H3/t17-,18?,19+,22?/m1/s1
InChIKeyPKPPQEBAWRFWJT-QJLFFNEXSA-N
MW460.69 g/mol
LogP5.66
Rot. Bonds7

About [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate

[(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate (PubChem CID 134940239) has the molecular formula C26H40O5Si and a molecular weight of 460.69 g/mol. Its IUPAC name is [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate
PubChem CID134940239
Molecular FormulaC26H40O5Si
Molecular Weight460.69 g/mol
Exact Mass460.26
IUPAC Name[(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C[C@@H]2CC3C(C2=O)[C@H]3COC(=O)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H40O5Si/c1-25(2,3)24(28)30-15-19-18-14-17(23(27)22(18)19)12-16-10-11-20(29-7)21(13-16)31-32(8,9)26(4,5)6/h10-11,13,17-19,22H,12,14-15H2,1-9H3/t17-,18?,19+,22?/m1/s1
InChIKeyPKPPQEBAWRFWJT-QJLFFNEXSA-N
XLogP5.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.66
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 [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate (CID 134940239) is [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate is COc1ccc(C[C@@H]2CC3C(C2=O)[C@H]3COC(=O)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate?
The InChIKey is PKPPQEBAWRFWJT-QJLFFNEXSA-N. The full InChI is InChI=1S/C26H40O5Si/c1-25(2,3)24(28)30-15-19-18-14-17(23(27)22(18)19)12-16-10-11-20(29-7)21(13-16)31-32(8,9)26(4,5)6/h10-11,13,17-19,22H,12,14-15H2,1-9H3/t17-,18?,19+,22?/m1/s1.
What are the key properties of [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate?
[(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate has a molecular weight of 460.69 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]methyl]-2-oxo-6-bicyclo[3.1.0]hexanyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).