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

C18H32O3Si — CID 11393178

IUPAC(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[Si](OCCC1C(=O)C[C@H]2C=C[C@@H]1O2)(C(C)C)C(C)C
InChIInChI=1S/C18H32O3Si/c1-12(2)22(13(3)4,14(5)6)20-10-9-16-17(19)11-15-7-8-18(16)21-15/h7-8,12-16,18H,9-11H2,1-6H3/t15-,16?,18+/m1/s1
InChIKeyNAELAEKDTBCGCN-AGPBCMBSSA-N
MW324.54 g/mol
LogP4.48
Rot. Bonds7

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

(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11393178) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11393178
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[Si](OCCC1C(=O)C[C@H]2C=C[C@@H]1O2)(C(C)C)C(C)C
InChIInChI=1S/C18H32O3Si/c1-12(2)22(13(3)4,14(5)6)20-10-9-16-17(19)11-15-7-8-18(16)21-15/h7-8,12-16,18H,9-11H2,1-6H3/t15-,16?,18+/m1/s1
InChIKeyNAELAEKDTBCGCN-AGPBCMBSSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.48
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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Related Compounds

(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
(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
(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one;(1S,2R,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145996503
(1S,2R,4R,5S)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11053781
(1R,2R,4R,5R)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15314968
(1R,2S,4S,5R)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330879
(1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 177410390
(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10659560
(2S,3R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11461499
2,4-Dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85381844

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11393178) is (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[Si](OCCC1C(=O)C[C@H]2C=C[C@@H]1O2)(C(C)C)C(C)C.
What is the InChIKey of (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is NAELAEKDTBCGCN-AGPBCMBSSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-12(2)22(13(3)4,14(5)6)20-10-9-16-17(19)11-15-7-8-18(16)21-15/h7-8,12-16,18H,9-11H2,1-6H3/t15-,16?,18+/m1/s1.
What are the key properties of (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 324.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11393178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).