7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one

C27H50O3Si2 — CID 635055

IUPAC7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(=O)C(C)=C2C1
InChIInChI=1S/C27H50O3Si2/c1-12-32(13-2,14-3)30-24-18-27(9)16-15-22(17-23(27)21(5)25(24)28)20(4)19-29-31(10,11)26(6,7)8/h22,24H,4,12-19H2,1-3,5-11H3
InChIKeyZVIKXKOEEHQLMR-UHFFFAOYSA-N
MW478.87 g/mol
LogP8.05
Rot. Bonds9

About 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one

7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 635055) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID635055
Molecular FormulaC27H50O3Si2
Molecular Weight478.87 g/mol
Exact Mass478.33
IUPAC Name7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(=O)C(C)=C2C1
InChIInChI=1S/C27H50O3Si2/c1-12-32(13-2,14-3)30-24-18-27(9)16-15-22(17-23(27)21(5)25(24)28)20(4)19-29-31(10,11)26(6,7)8/h22,24H,4,12-19H2,1-3,5-11H3
InChIKeyZVIKXKOEEHQLMR-UHFFFAOYSA-N
XLogP8.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 635055) is 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CC(O[Si](CC)(CC)CC)C(=O)C(C)=C2C1.
What is the InChIKey of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ZVIKXKOEEHQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-12-32(13-2,14-3)30-24-18-27(9)16-15-22(17-23(27)21(5)25(24)28)20(4)19-29-31(10,11)26(6,7)8/h22,24H,4,12-19H2,1-3,5-11H3.
What are the key properties of 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one?
7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 478.87 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-1,4a-dimethyl-3-triethylsilyloxy-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 635055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).