3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one

C27H48O2Si2 — CID 138966126

IUPAC3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one
SMILESC=CC[C@@H]1C[C@@](C)(C(=O)C#C[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C
InChIInChI=1S/C27H48O2Si2/c1-15-16-21-19-27(10,22(28)17-18-30(11,12)24(2,3)4)23(20-26(21,8)9)29-31(13,14)25(5,6)7/h15,20-21H,1,16,19H2,2-14H3/t21-,27+/m1/s1
InChIKeyMHYYXRNHOVLOLP-ZBLYBZFDSA-N
MW460.85 g/mol
LogP8.14
Rot. Bonds5

About 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one

3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one (PubChem CID 138966126) has the molecular formula C27H48O2Si2 and a molecular weight of 460.85 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one
PubChem CID138966126
Molecular FormulaC27H48O2Si2
Molecular Weight460.85 g/mol
Exact Mass460.32
IUPAC Name3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one
SMILESC=CC[C@@H]1C[C@@](C)(C(=O)C#C[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C
InChIInChI=1S/C27H48O2Si2/c1-15-16-21-19-27(10,22(28)17-18-30(11,12)24(2,3)4)23(20-26(21,8)9)29-31(13,14)25(5,6)7/h15,20-21H,1,16,19H2,2-14H3/t21-,27+/m1/s1
InChIKeyMHYYXRNHOVLOLP-ZBLYBZFDSA-N
XLogP8.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.85
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 155934986
CID 155934986
methyl 2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 11324801
2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclopent-2-en-1-ol
CID 135044795
tert-butyl-dimethyl-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxysilane
CID 91574746
tert-butyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylazetidin-1-yl]pent-4-enoate
CID 10550231
methyl N-[(1S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-formyl-6-methylcyclohex-2-en-1-yl]-N-prop-2-enylcarbamate
CID 101073438
[(1R,2R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-naphthalen-2-yl] acetate
CID 66557273
(4R,5R)-4-acetyl-4-methyl-5-prop-2-enyl-2-trimethylsilylcyclohex-2-en-1-one
CID 135037844
(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
CID 11427266
2-[2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylcyclopent-2-en-1-yl]-1-phenylethanone
CID 132594355
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921
[(2S,5R)-5-but-3-enyl-3,5-dimethyl-2H-furan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134931804

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one (CID 138966126) is 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one is C=CC[C@@H]1C[C@@](C)(C(=O)C#C[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one?
The InChIKey is MHYYXRNHOVLOLP-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H48O2Si2/c1-15-16-21-19-27(10,22(28)17-18-30(11,12)24(2,3)4)23(20-26(21,8)9)29-31(13,14)25(5,6)7/h15,20-21H,1,16,19H2,2-14H3/t21-,27+/m1/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one?
3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one has a molecular weight of 460.85 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]-1-[(1R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethyl-5-prop-2-enylcyclohex-2-en-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 138966126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).