[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate

C15H26O5Si — CID 102288158

IUPAC[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
SMILESCO[C@@H]1C(=O)C=C[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O5Si/c1-10(16)19-12-9-8-11(17)13(18-5)14(12)20-21(6,7)15(2,3)4/h8-9,12-14H,1-7H3/t12-,13+,14+/m0/s1
InChIKeyJFPMNTXSHSDVAM-BFHYXJOUSA-N
MW314.45 g/mol
LogP2.46
Rot. Bonds4

About [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate

[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 102288158) has the molecular formula C15H26O5Si and a molecular weight of 314.45 g/mol. Its IUPAC name is [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID102288158
Molecular FormulaC15H26O5Si
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
SMILESCO[C@@H]1C(=O)C=C[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O5Si/c1-10(16)19-12-9-8-11(17)13(18-5)14(12)20-21(6,7)15(2,3)4/h8-9,12-14H,1-7H3/t12-,13+,14+/m0/s1
InChIKeyJFPMNTXSHSDVAM-BFHYXJOUSA-N
XLogP2.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472099
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134923963
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
(2R,6Z,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,4,8,9-tetrahydro-2H-oxecine-5,10-dione
CID 139261292
(6S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-2,5-dione
CID 164667839
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
[(1S,5S,6S)-5,6-diacetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 16107972
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85186403
(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one;tert-butyl 2-methoxyacetate
CID 91195546

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate (CID 102288158) is [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate is CO[C@@H]1C(=O)C=C[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is JFPMNTXSHSDVAM-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H26O5Si/c1-10(16)19-12-9-8-11(17)13(18-5)14(12)20-21(6,7)15(2,3)4/h8-9,12-14H,1-7H3/t12-,13+,14+/m0/s1.
What are the key properties of [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate?
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 314.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102288158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).