[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate

C14H20O4 — CID 10944903

IUPAC[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H]2C=C[C@@]1(OC(=O)C(C)(C)C)O2
InChIInChI=1S/C14H20O4/c1-8-10-6-7-14(17-10,9(2)11(8)15)18-12(16)13(3,4)5/h6-10H,1-5H3/t8-,9-,10+,14+/m1/s1
InChIKeyPHCCCODWURQRFQ-RBQUTUCGSA-N
MW252.31 g/mol
LogP2.08
Rot. Bonds1

About [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate

[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 10944903) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate
PubChem CID10944903
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@H]2C=C[C@@]1(OC(=O)C(C)(C)C)O2
InChIInChI=1S/C14H20O4/c1-8-10-6-7-14(17-10,9(2)11(8)15)18-12(16)13(3,4)5/h6-10H,1-5H3/t8-,9-,10+,14+/m1/s1
InChIKeyPHCCCODWURQRFQ-RBQUTUCGSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10899291
(1S,2R,4R,5S)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11053781
(1R,2S,4S,5S)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11805375
(1R,2R,4R,5R)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15314968
(1R,2R,4R,5S)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15371787
(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15371788
(1R,2S,4S,5R)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330879
methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
CID 10857651
[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate
CID 10922214
methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate
CID 10932054
[(1S,2R,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (2S)-2-methylbutanoate
CID 12064196
[(1R,2S,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (2S)-2-methylbutanoate
CID 12064197

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate (CID 10944903) is [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate is C[C@@H]1C(=O)[C@H](C)[C@@H]2C=C[C@@]1(OC(=O)C(C)(C)C)O2.
What is the InChIKey of [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is PHCCCODWURQRFQ-RBQUTUCGSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-10-6-7-14(17-10,9(2)11(8)15)18-12(16)13(3,4)5/h6-10H,1-5H3/t8-,9-,10+,14+/m1/s1.
What are the key properties of [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate?
[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 252.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).