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

C16H24O4 — CID 15922318

IUPACethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate
SMILESCCOC(=O)CCCC[C@]12C=C[C@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C16H24O4/c1-4-19-14(17)7-5-6-9-16-10-8-13(20-16)11(2)15(18)12(16)3/h8,10-13H,4-7,9H2,1-3H3/t11-,12-,13-,16+/m0/s1
InChIKeyMUPQFGCNJPVYDT-WFGGJUAMSA-N
MW280.36 g/mol
LogP2.66
Rot. Bonds6

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

ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate (PubChem CID 15922318) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate
PubChem CID15922318
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate
SMILESCCOC(=O)CCCC[C@]12C=C[C@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C16H24O4/c1-4-19-14(17)7-5-6-9-16-10-8-13(20-16)11(2)15(18)12(16)3/h8,10-13H,4-7,9H2,1-3H3/t11-,12-,13-,16+/m0/s1
InChIKeyMUPQFGCNJPVYDT-WFGGJUAMSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate with MolForge

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Related Compounds

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CID 51136449
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(1R,2R,5S,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
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methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-pent-1-enyl]dioxan-3-yl]acetate
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(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate?
The IUPAC name of ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate (CID 15922318) is ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate is CCOC(=O)CCCC[C@]12C=C[C@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate?
The InChIKey is MUPQFGCNJPVYDT-WFGGJUAMSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-19-14(17)7-5-6-9-16-10-8-13(20-16)11(2)15(18)12(16)3/h8,10-13H,4-7,9H2,1-3H3/t11-,12-,13-,16+/m0/s1.
What are the key properties of ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate?
ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate has a molecular weight of 280.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]pentanoate is sourced from PubChem (CID 15922318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).