(1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one

C17H30O3Si — CID 44631478

IUPAC(1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one
SMILESCC(C)(C)[Si](C)(C)OCC1OC(=O)[C@@H]2[C@H]3CCC[C@H]3[C@]12C
InChIInChI=1S/C17H30O3Si/c1-16(2,3)21(5,6)19-10-13-17(4)12-9-7-8-11(12)14(17)15(18)20-13/h11-14H,7-10H2,1-6H3/t11-,12+,13?,14-,17+/m0/s1
InChIKeyRGPNPCKWSKBIEK-CCXVQZPBSA-N
MW310.51 g/mol
LogP3.99
Rot. Bonds3

About (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one

(1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one (PubChem CID 44631478) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one
PubChem CID44631478
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name(1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one
SMILESCC(C)(C)[Si](C)(C)OCC1OC(=O)[C@@H]2[C@H]3CCC[C@H]3[C@]12C
InChIInChI=1S/C17H30O3Si/c1-16(2,3)21(5,6)19-10-13-17(4)12-9-7-8-11(12)14(17)15(18)20-13/h11-14H,7-10H2,1-6H3/t11-,12+,13?,14-,17+/m0/s1
InChIKeyRGPNPCKWSKBIEK-CCXVQZPBSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one with MolForge

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Related Compounds

(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 11777941
Vgorilvmnkhjnj-ijijzpepsa-
CID 44631402
Rgpnpckwskbiek-oqvvoafesa-
CID 44631511
Baggmvbfpbinff-nserbspgsa-
CID 44631513
Baggmvbfpbinff-nlgvmygesa-
CID 44631522
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 57379408
[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
CID 14378354
[(1R,2S,3R,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
CID 14378357
(1S,2R,5R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one
CID 14378360
[(1R,2S,3S,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2-methylpropanoate
CID 21636267
[(1R,2S,3S,6R,7S)-2-methyl-5-oxo-4-oxatricyclo[5.3.0.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
CID 21636268
(1S,2R,5S,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one
CID 21636269

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one (CID 44631478) is (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one is CC(C)(C)[Si](C)(C)OCC1OC(=O)[C@@H]2[C@H]3CCC[C@H]3[C@]12C.
What is the InChIKey of (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one?
The InChIKey is RGPNPCKWSKBIEK-CCXVQZPBSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-16(2,3)21(5,6)19-10-13-17(4)12-9-7-8-11(12)14(17)15(18)20-13/h11-14H,7-10H2,1-6H3/t11-,12+,13?,14-,17+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one?
(1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one has a molecular weight of 310.51 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxatricyclo[5.3.0.02,6]decan-3-one is sourced from PubChem (CID 44631478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).