methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate

C13H14O4 — CID 98172843

IUPACmethyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C=C[C@H]3C[C@H]4OC(=O)[C@H]1[C@H]4[C@H]23
InChIInChI=1S/C13H14O4/c1-16-12(14)9-6-3-2-5-4-7-10(8(5)6)11(9)13(15)17-7/h2-3,5-11H,4H2,1H3/t5-,6+,7+,8-,9-,10+,11+/m0/s1
InChIKeyWXNHSAHHHSXXEB-BYGIPYRXSA-N
MW234.25 g/mol
LogP0.77
Rot. Bonds1

About methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate

methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate (PubChem CID 98172843) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate
PubChem CID98172843
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C=C[C@H]3C[C@H]4OC(=O)[C@H]1[C@H]4[C@H]23
InChIInChI=1S/C13H14O4/c1-16-12(14)9-6-3-2-5-4-7-10(8(5)6)11(9)13(15)17-7/h2-3,5-11H,4H2,1H3/t5-,6+,7+,8-,9-,10+,11+/m0/s1
InChIKeyWXNHSAHHHSXXEB-BYGIPYRXSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
CID 57018477
5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
CID 57143621
5-[(2S,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
CID 57171261
10,10-Diethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 420501
3-Hydroxy-1,2,2a,3,4,4a,6a,6b-octahydrocyclopenta[cd]pentalene-1,2-dicarboxylic acid
CID 577275
10-Hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20677739
methyl 2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 68118580
methyl (3aR,4S,5S,6aR)-4-(8-hydroxyoct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70526541
methyl (4S,5S)-4-[(E)-8-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70598259
(6R)-10-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 176721372
10,10-Dimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 420500
(1R,2S,5R,6S,8R,9S)-5,9-bis(prop-2-enyl)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10491712

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate?
The IUPAC name of methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate (CID 98172843) is methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate is COC(=O)[C@H]1[C@@H]2C=C[C@H]3C[C@H]4OC(=O)[C@H]1[C@H]4[C@H]23.
What is the InChIKey of methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate?
The InChIKey is WXNHSAHHHSXXEB-BYGIPYRXSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12(14)9-6-3-2-5-4-7-10(8(5)6)11(9)13(15)17-7/h2-3,5-11H,4H2,1H3/t5-,6+,7+,8-,9-,10+,11+/m0/s1.
What are the key properties of methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate?
methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,6R,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate is sourced from PubChem (CID 98172843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).