(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

C16H30O3Si — CID 170702829

IUPAC(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](O[Si](C)(C)C(C)(C)C)C2=O
InChIInChI=1S/C16H30O3Si/c1-11(2)16-10-9-15(6,19-16)13(12(16)17)18-20(7,8)14(3,4)5/h11,13H,9-10H2,1-8H3/t13-,15+,16+/m1/s1
InChIKeyVDZREJXUAUCNKI-KBMXLJTQSA-N
MW298.50 g/mol
LogP3.92
Rot. Bonds3

About (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 170702829) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID170702829
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](O[Si](C)(C)C(C)(C)C)C2=O
InChIInChI=1S/C16H30O3Si/c1-11(2)16-10-9-15(6,19-16)13(12(16)17)18-20(7,8)14(3,4)5/h11,13H,9-10H2,1-8H3/t13-,15+,16+/m1/s1
InChIKeyVDZREJXUAUCNKI-KBMXLJTQSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (CID 170702829) is (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)[C@]12CC[C@](C)(O1)[C@H](O[Si](C)(C)C(C)(C)C)C2=O.
What is the InChIKey of (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is VDZREJXUAUCNKI-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-11(2)16-10-9-15(6,19-16)13(12(16)17)18-20(7,8)14(3,4)5/h11,13H,9-10H2,1-8H3/t13-,15+,16+/m1/s1.
What are the key properties of (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 298.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170702829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).