[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate

C18H32O5Si — CID 10594466

IUPAC[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]12CCC(=O)O2
InChIInChI=1S/C18H32O5Si/c1-13(19)21-11-14-7-8-15(18(14)10-9-16(20)23-18)12-22-24(5,6)17(2,3)4/h14-15H,7-12H2,1-6H3/t14-,15+,18-/m1/s1
InChIKeyPQKUBGAWWZDPAY-RVKKMQEKSA-N
MW356.54 g/mol
LogP3.67
Rot. Bonds5

About [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate

[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate (PubChem CID 10594466) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate
PubChem CID10594466
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]12CCC(=O)O2
InChIInChI=1S/C18H32O5Si/c1-13(19)21-11-14-7-8-15(18(14)10-9-16(20)23-18)12-22-24(5,6)17(2,3)4/h14-15H,7-12H2,1-6H3/t14-,15+,18-/m1/s1
InChIKeyPQKUBGAWWZDPAY-RVKKMQEKSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.67
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

(5R,9R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 135009534
(3aR,4S,5R,6aS)-4-[8-[tert-butyl(dimethyl)silyl]oxy-3-oxooctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68010311
(3aR,4S,5R,6aS)-4-[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68010313
(3aR,4S,5R,6aS)-4-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 88552315
ethyl 2-[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methylcyclopentyl]acetate
CID 10336779
ethyl 2-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
CID 10470925
[(6S,9R)-9-(acetyloxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate
CID 10541020
(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one
CID 10567292
(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one
CID 10574328
(5R,6S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1-oxaspiro[4.4]nonan-2-one
CID 10780448
ethyl (2R)-2-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]propanoate
CID 11667050
ethyl (2S)-2-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]propanoate
CID 11688482

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate?
The IUPAC name of [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate (CID 10594466) is [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate.
What is the SMILES notation for [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate?
The canonical SMILES for [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]12CCC(=O)O2.
What is the InChIKey of [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate?
The InChIKey is PQKUBGAWWZDPAY-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-13(19)21-11-14-7-8-15(18(14)10-9-16(20)23-18)12-22-24(5,6)17(2,3)4/h14-15H,7-12H2,1-6H3/t14-,15+,18-/m1/s1.
What are the key properties of [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate?
[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate has a molecular weight of 356.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate is sourced from PubChem (CID 10594466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).