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

C15H28O4Si — CID 23659008

IUPAC[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O4Si/c1-11(16)18-13-8-7-12(17)9-14(10-13)19-20(5,6)15(2,3)4/h7-8,12-14,17H,9-10H2,1-6H3/t12-,13+,14-/m1/s1
InChIKeyWWEKUKRRRZMPEY-HZSPNIEDSA-N
MW300.47 g/mol
LogP3.02
Rot. Bonds3

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

[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate (PubChem CID 23659008) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
PubChem CID23659008
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O4Si/c1-11(16)18-13-8-7-12(17)9-14(10-13)19-20(5,6)15(2,3)4/h7-8,12-14,17H,9-10H2,1-6H3/t12-,13+,14-/m1/s1
InChIKeyWWEKUKRRRZMPEY-HZSPNIEDSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

[(2E,3S,5S)-3-acetyloxy-2-(2-hydroxyethylidene)-10-methyl-6-methylidene-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
CID 25208610
[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate
CID 10977225
[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
CID 10991503
[(1S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11012042
[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate
CID 14263264
(4,6-Dihydroxycyclohept-2-en-1-yl) acetate
CID 14263266
[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate
CID 14263269
[(E,5R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-8,9-dihydroxytetradec-6-en-5-yl] acetate
CID 16111155
[(2E,3S,5S)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-5-hydroxy-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
CID 44472337
[(2E,3S,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylidene)-10-methyl-6-methylideneundec-9-en-7-ynyl] acetate
CID 44472343
methyl (E,4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoct-2-enoate
CID 46218247
[(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate
CID 56595613

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate (CID 23659008) is [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate?
The InChIKey is WWEKUKRRRZMPEY-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-11(16)18-13-8-7-12(17)9-14(10-13)19-20(5,6)15(2,3)4/h7-8,12-14,17H,9-10H2,1-6H3/t12-,13+,14-/m1/s1.
What are the key properties of [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate?
[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate has a molecular weight of 300.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 23659008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).