(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one

C16H29IO3Si — CID 10574328

IUPAC(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@H](CI)[C@]12CCC(=O)O2
InChIInChI=1S/C16H29IO3Si/c1-15(2,3)21(4,5)19-11-13-7-6-12(10-17)16(13)9-8-14(18)20-16/h12-13H,6-11H2,1-5H3/t12-,13+,16-/m1/s1
InChIKeyFHEXZTVTPJSPTI-DVOMOZLQSA-N
MW424.40 g/mol
LogP4.55
Rot. Bonds4

About (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one

(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 10574328) has the molecular formula C16H29IO3Si and a molecular weight of 424.40 g/mol. Its IUPAC name is (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one
PubChem CID10574328
Molecular FormulaC16H29IO3Si
Molecular Weight424.40 g/mol
Exact Mass424.09
IUPAC Name(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@H](CI)[C@]12CCC(=O)O2
InChIInChI=1S/C16H29IO3Si/c1-15(2,3)21(4,5)19-11-13-7-6-12(10-17)16(13)9-8-14(18)20-16/h12-13H,6-11H2,1-5H3/t12-,13+,16-/m1/s1
InChIKeyFHEXZTVTPJSPTI-DVOMOZLQSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one
CID 10567292
[(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate
CID 10594466
(5R,6S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1-oxaspiro[4.4]nonan-2-one
CID 10780448

Frequently Asked Questions

What is the IUPAC name of (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one (CID 10574328) is (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@H](CI)[C@]12CCC(=O)O2.
What is the InChIKey of (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is FHEXZTVTPJSPTI-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H29IO3Si/c1-15(2,3)21(4,5)19-11-13-7-6-12(10-17)16(13)9-8-14(18)20-16/h12-13H,6-11H2,1-5H3/t12-,13+,16-/m1/s1.
What are the key properties of (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one?
(5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 424.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,9S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-(iodomethyl)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 10574328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).