(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

C18H32O3Si — CID 135068294

IUPAC(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[Si](O[C@H]1C(=O)C[C@@]2(C)C=C[C@]1(C)O2)(C(C)C)C(C)C
InChIInChI=1S/C18H32O3Si/c1-12(2)22(13(3)4,14(5)6)20-16-15(19)11-17(7)9-10-18(16,8)21-17/h9-10,12-14,16H,11H2,1-8H3/t16-,17+,18-/m0/s1
InChIKeyQYDBHXFJQNDUNU-KSZLIROESA-N
MW324.54 g/mol
LogP4.62
Rot. Bonds5

About (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 135068294) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID135068294
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[Si](O[C@H]1C(=O)C[C@@]2(C)C=C[C@]1(C)O2)(C(C)C)C(C)C
InChIInChI=1S/C18H32O3Si/c1-12(2)22(13(3)4,14(5)6)20-16-15(19)11-17(7)9-10-18(16,8)21-17/h9-10,12-14,16H,11H2,1-8H3/t16-,17+,18-/m0/s1
InChIKeyQYDBHXFJQNDUNU-KSZLIROESA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1,5-bis(tert-Butyldimethylsiloxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11429860
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919259
(1S,2R,5S)-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101073662
(1R,2S,4R,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101267984
(1R,2R,4S,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068049
(1S,5S)-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068295
(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068311
(2S,4R,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068312
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925759
(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10729651
(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11269139
Ixdyywwpvlgtiy-xhnckoqmsa-
CID 21575730

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 135068294) is (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[Si](O[C@H]1C(=O)C[C@@]2(C)C=C[C@]1(C)O2)(C(C)C)C(C)C.
What is the InChIKey of (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QYDBHXFJQNDUNU-KSZLIROESA-N. The full InChI is InChI=1S/C18H32O3Si/c1-12(2)22(13(3)4,14(5)6)20-16-15(19)11-17(7)9-10-18(16,8)21-17/h9-10,12-14,16H,11H2,1-8H3/t16-,17+,18-/m0/s1.
What are the key properties of (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 324.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 135068294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).