[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate

C21H42O4Si2 — CID 14263269

IUPAC[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si2/c1-16(22)23-17-12-13-18(24-26(8,9)20(2,3)4)15-19(14-17)25-27(10,11)21(5,6)7/h12-13,17-19H,14-15H2,1-11H3/t17-,18+,19+/m1/s1
InChIKeyXCYASMOJSMXSSD-QYZOEREBSA-N
MW414.74 g/mol
LogP6.05
Rot. Bonds5

About [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate

[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate (PubChem CID 14263269) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate
PubChem CID14263269
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Name[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si2/c1-16(22)23-17-12-13-18(24-26(8,9)20(2,3)4)15-19(14-17)25-27(10,11)21(5,6)7/h12-13,17-19H,14-15H2,1-11H3/t17-,18+,19+/m1/s1
InChIKeyXCYASMOJSMXSSD-QYZOEREBSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 11292014
[(4R,6R,8S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]non-1-en-4-yl] prop-2-enoate
CID 11619466
[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 23659008
[(E,4S)-4-acetyloxy-8-[tert-butyl(dimethyl)silyl]oxy-3-iodooct-2-enyl] acetate
CID 46188085
ethyl (E,7R,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enoate
CID 101549967
[(Z,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 134935065
(3E,7S,10E,14S)-7,14-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,8-dioxacyclotetradeca-3,10-diene-2,9-dione
CID 138976732
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053
ethyl (E,8R)-8-[tert-butyl(dimethyl)silyl]oxynon-2-enoate
CID 89996219
ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxynon-2-enoate
CID 142492982
acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 159587713
[(1R,4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate
CID 10003496

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate (CID 14263269) is [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate?
The InChIKey is XCYASMOJSMXSSD-QYZOEREBSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-16(22)23-17-12-13-18(24-26(8,9)20(2,3)4)15-19(14-17)25-27(10,11)21(5,6)7/h12-13,17-19H,14-15H2,1-11H3/t17-,18+,19+/m1/s1.
What are the key properties of [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate?
[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate has a molecular weight of 414.74 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 14263269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).