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

C19H26O5 — CID 134841528

IUPACethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]3CC[C@@](C)(OC1=O)[C@]32OCC1C=CCCC1
InChIInChI=1S/C19H26O5/c1-3-22-15(20)18-11-14-9-10-17(2,24-16(18)21)19(14,18)23-12-13-7-5-4-6-8-13/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13?,14-,17-,18+,19-/m1/s1
InChIKeyQQHPOUGYDMNBGD-JLPOSZOXSA-N
MW334.41 g/mol
LogP2.78
Rot. Bonds5

About 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

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 (PubChem CID 134841528) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
PubChem CID134841528
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]3CC[C@@](C)(OC1=O)[C@]32OCC1C=CCCC1
InChIInChI=1S/C19H26O5/c1-3-22-15(20)18-11-14-9-10-17(2,24-16(18)21)19(14,18)23-12-13-7-5-4-6-8-13/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13?,14-,17-,18+,19-/m1/s1
InChIKeyQQHPOUGYDMNBGD-JLPOSZOXSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841568
(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134859655
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
1,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylic acid, 2-(4-methylcyclohex-3-enyl)propyl ester
CID 565135
ethyl (3aS,5aR,9aR)-3a-hydroxy-2-oxo-5-prop-1-en-2-yl-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 157376843
carbon dioxide;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 158293844
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
ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
CID 158765593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12C[C@H]3CC[C@@](C)(OC1=O)[C@]32OCC1C=CCCC1.
What is the InChIKey of 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?
The InChIKey is QQHPOUGYDMNBGD-JLPOSZOXSA-N. The full InChI is InChI=1S/C19H26O5/c1-3-22-15(20)18-11-14-9-10-17(2,24-16(18)21)19(14,18)23-12-13-7-5-4-6-8-13/h5,7,13-14H,3-4,6,8-12H2,1-2H3/t13?,14-,17-,18+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 334.41 g/mol, XLogP of 2.78, 5 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-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate is sourced from PubChem (CID 134841528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).