ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate

C16H22O5 — CID 134841527

IUPACethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
SMILESC=CCCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@@]2(C(=O)OCC)C3
InChIInChI=1S/C16H22O5/c1-4-6-9-20-16-11-7-8-14(16,3)21-13(18)15(16,10-11)12(17)19-5-2/h4,11H,1,5-10H2,2-3H3/t11-,14-,15+,16-/m1/s1
InChIKeyUOWOCALLHIAGAR-BQDHKBFISA-N
MW294.35 g/mol
LogP2.00
Rot. Bonds6

About ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate

ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate (PubChem CID 134841527) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
PubChem CID134841527
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
SMILESC=CCCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@@]2(C(=O)OCC)C3
InChIInChI=1S/C16H22O5/c1-4-6-9-20-16-11-7-8-14(16,3)21-13(18)15(16,10-11)12(17)19-5-2/h4,11H,1,5-10H2,2-3H3/t11-,14-,15+,16-/m1/s1
InChIKeyUOWOCALLHIAGAR-BQDHKBFISA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841488
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
ethyl (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841529
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841567
(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134859655
ethyl (3aS,5aR,9aR)-5-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158293845
[(1S,3aS,4S,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10851457
[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 11130226
[(1S,3R,6S,9R)-4-oxo-5-oxatricyclo[4.2.1.03,9]nonan-9-yl] 3-methylbut-3-enoate
CID 60201356
(1R,3S,6R,9S)-9-[[(1R)-cyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 122218293
(1R,3S,6R,9S)-9-[[(1S)-cyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 122218294
(1R,3S,6R,9R)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 122218295

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
The IUPAC name of ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate (CID 134841527) is ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate is C=CCCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@@]2(C(=O)OCC)C3.
What is the InChIKey of ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
The InChIKey is UOWOCALLHIAGAR-BQDHKBFISA-N. The full InChI is InChI=1S/C16H22O5/c1-4-6-9-20-16-11-7-8-14(16,3)21-13(18)15(16,10-11)12(17)19-5-2/h4,11H,1,5-10H2,2-3H3/t11-,14-,15+,16-/m1/s1.
What are the key properties of ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate is sourced from PubChem (CID 134841527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).