[(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate

C16H28O4Si — CID 99772388

IUPAC[(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C16H28O4Si/c1-12(17)18-14-9-11-16(19-14)10-7-8-13(16)20-21(5,6)15(2,3)4/h9,11,13-14H,7-8,10H2,1-6H3/t13-,14-,16+/m1/s1
InChIKeyWLFGAUIIUUXRDO-FMKPAKJESA-N
MW312.48 g/mol
LogP3.78
Rot. Bonds3

About [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate

[(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate (PubChem CID 99772388) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate
PubChem CID99772388
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name[(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C16H28O4Si/c1-12(17)18-14-9-11-16(19-14)10-7-8-13(16)20-21(5,6)15(2,3)4/h9,11,13-14H,7-8,10H2,1-6H3/t13-,14-,16+/m1/s1
InChIKeyWLFGAUIIUUXRDO-FMKPAKJESA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.78
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

(5S,6R)-6-{[tert-butyl(dimethyl)silyl]oxy}-1-oxaspiro[4.4]non-3-en-2-one
CID 10563859
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-one
CID 10801878
[(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 10784509
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-ol
CID 11277249
(2R,5S,6R)-6-{[tert-butyl(dimethyl)silyl]oxy}-1-oxaspiro[4.4]non-3-en-2-ol
CID 99772389
(5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-one
CID 99772822
[(5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl] acetate
CID 101167600
(6S)-6-{[tert-butyl(dimethyl)silyl]oxy}-1-oxaspiro[4.4]non-3-en-2-one
CID 117070998
[(2Z)-2-[(3aR,6aS)-3a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-5H-cyclopenta[d][1,3]dioxol-4-ylidene]ethyl] acetate
CID 177575006

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
The IUPAC name of [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate (CID 99772388) is [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate.
What is the SMILES notation for [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
The canonical SMILES for [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate is CC(=O)O[C@H]1C=C[C@]2(CCC[C@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
The InChIKey is WLFGAUIIUUXRDO-FMKPAKJESA-N. The full InChI is InChI=1S/C16H28O4Si/c1-12(17)18-14-9-11-16(19-14)10-7-8-13(16)20-21(5,6)15(2,3)4/h9,11,13-14H,7-8,10H2,1-6H3/t13-,14-,16+/m1/s1.
What are the key properties of [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate?
[(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate has a molecular weight of 312.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]non-3-en-2-yl] acetate is sourced from PubChem (CID 99772388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).