8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate

C19H24O6 — CID 46900160

IUPAC8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
SMILESC=CCOC(=O)C1=C[C@@]2(C(=O)OCC)O[C@]1(C)[C@@H]1CC[C@@H](C)[C@H]1C2=O
InChIInChI=1S/C19H24O6/c1-5-9-24-16(21)13-10-19(17(22)23-6-2)15(20)14-11(3)7-8-12(14)18(13,4)25-19/h5,10-12,14H,1,6-9H2,2-4H3/t11-,12-,14-,18-,19-/m1/s1
InChIKeyZCHPIUQGQVXULR-WNUXUTQBSA-N
MW348.40 g/mol
LogP1.98
Rot. Bonds5

About 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate

8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate (PubChem CID 46900160) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
PubChem CID46900160
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
SMILESC=CCOC(=O)C1=C[C@@]2(C(=O)OCC)O[C@]1(C)[C@@H]1CC[C@@H](C)[C@H]1C2=O
InChIInChI=1S/C19H24O6/c1-5-9-24-16(21)13-10-19(17(22)23-6-2)15(20)14-11(3)7-8-12(14)18(13,4)25-19/h5,10-12,14H,1,6-9H2,2-4H3/t11-,12-,14-,18-,19-/m1/s1
InChIKeyZCHPIUQGQVXULR-WNUXUTQBSA-N
XLogP1.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate with MolForge

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Related Compounds

[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (E)-2-methylbut-2-enoate
CID 928067
8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate
CID 46900161
1-O-ethyl 6-O,7-O-dimethyl (1R,5S)-2-oxo-5-[(E)-pent-1-enyl]-8-oxabicyclo[3.2.1]oct-6-ene-1,6,7-tricarboxylate
CID 122378795
[2-[1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 68379335
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 68379338
Tert-butyl 2,3-epoxy-3-(5-norbornen-2-yl)propionate maleic anhydride
CID 86584743
Tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-prop-2-enoyloxyacetyl)oxypropanoate
CID 88981045
[(3S,3aR,9aR,9bR)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (E)-2-methylbut-2-enoate
CID 1776948
[(3S,3aR,9aR,9bR)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
CID 1776949
(3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl) 2-methylbut-2-enoate
CID 3843235
[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
CID 5420832
[(3R,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (E)-2-methylbut-2-enoate
CID 6859057

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate?
The IUPAC name of 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate (CID 46900160) is 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate?
The canonical SMILES for 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate is C=CCOC(=O)C1=C[C@@]2(C(=O)OCC)O[C@]1(C)[C@@H]1CC[C@@H](C)[C@H]1C2=O.
What is the InChIKey of 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate?
The InChIKey is ZCHPIUQGQVXULR-WNUXUTQBSA-N. The full InChI is InChI=1S/C19H24O6/c1-5-9-24-16(21)13-10-19(17(22)23-6-2)15(20)14-11(3)7-8-12(14)18(13,4)25-19/h5,10-12,14H,1,6-9H2,2-4H3/t11-,12-,14-,18-,19-/m1/s1.
What are the key properties of 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate?
8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 10-O-prop-2-enyl (1R,2R,5R,6R,8R)-1,5-dimethyl-7-oxo-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8,10-dicarboxylate is sourced from PubChem (CID 46900160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).