[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate

C17H30O5Si — CID 14263264

IUPAC[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H30O5Si/c1-12(18)20-14-8-9-15(21-13(2)19)11-16(10-14)22-23(6,7)17(3,4)5/h8-9,14-16H,10-11H2,1-7H3/t14-,15+,16?
InChIKeyMHEWLRFQDAHGQG-XYPWUTKMSA-N
MW342.51 g/mol
LogP3.59
Rot. Bonds4

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

[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate (PubChem CID 14263264) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate
PubChem CID14263264
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H30O5Si/c1-12(18)20-14-8-9-15(21-13(2)19)11-16(10-14)22-23(6,7)17(3,4)5/h8-9,14-16H,10-11H2,1-7H3/t14-,15+,16?
InChIKeyMHEWLRFQDAHGQG-XYPWUTKMSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
CID 10987571
(4-Acetyloxycyclohept-2-en-1-yl) acetate
CID 13377901
[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 11292014
[(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
[(Z,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 134935065
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-2H-oxepin-7-one
CID 138976731
(3E,7S,10E,14S)-7,14-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,8-dioxacyclotetradeca-3,10-diene-2,9-dione
CID 138976732
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-6-(oxiran-2-yl)hex-2-enoate
CID 138984022
(S)-6-(4-((tert-butyldimethylsilyl)oxy)butyl)-5,6-dihydro-2H-pyran-2-one
CID 145865226
(2-Trimethylsilylcyclohept-2-en-1-yl) acetate
CID 10398807
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
CID 57016053

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate (CID 14263264) is [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate?
The InChIKey is MHEWLRFQDAHGQG-XYPWUTKMSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-12(18)20-14-8-9-15(21-13(2)19)11-16(10-14)22-23(6,7)17(3,4)5/h8-9,14-16H,10-11H2,1-7H3/t14-,15+,16?.
What are the key properties of [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate?
[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate has a molecular weight of 342.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 14263264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).