(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione

C13H16O5 — CID 134957032

IUPAC(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
SMILESCOC1(OC)C(=O)C2C=C[C@]13CCOC(=O)[C@H]3C2
InChIInChI=1S/C13H16O5/c1-16-13(17-2)10(14)8-3-4-12(13)5-6-18-11(15)9(12)7-8/h3-4,8-9H,5-7H2,1-2H3/t8?,9-,12-/m1/s1
InChIKeyQAWZJKWJVAIYEO-LHYZIERNSA-N
MW252.27 g/mol
LogP0.68
Rot. Bonds2

About (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione

(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione (PubChem CID 134957032) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione.

Molecular Properties

Compound Name(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
PubChem CID134957032
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione
SMILESCOC1(OC)C(=O)C2C=C[C@]13CCOC(=O)[C@H]3C2
InChIInChI=1S/C13H16O5/c1-16-13(17-2)10(14)8-3-4-12(13)5-6-18-11(15)9(12)7-8/h3-4,8-9H,5-7H2,1-2H3/t8?,9-,12-/m1/s1
InChIKeyQAWZJKWJVAIYEO-LHYZIERNSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione with MolForge

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Related Compounds

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(Z)-but-2-enoyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70683438
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713832
(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 135036757
(1R,5S,6R,9S,11R,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727111
(1R,5S,6R,9S,11S,13R)-6,11-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 15727112
(1R,3R,7S,12R)-3-methoxy-4,9-dioxatetracyclo[9.3.1.03,12.07,12]pentadec-13-en-2-one
CID 102260144
ethyl (1S,2S,7R,8S,10S)-10-(methoxymethyl)-4,4-dimethyl-1-prop-2-enyl-3,5-dioxatricyclo[6.2.2.02,7]dodec-11-ene-10-carboxylate
CID 122201892
methyl 7,7-dimethoxy-8-oxo-1-[(E)-3-oxobut-1-enyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 122214344
[(1R,4R,9S,10S,12R)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
CID 177456196
(1S,4R,9S,10S,12S)-14,14-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-3,13-dione
CID 177538618
[(1S,4R,9S,10S,12S)-15,15-dimethoxy-5,5,9-trimethyl-16-oxo-3-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
CID 177621383

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione?
The IUPAC name of (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione (CID 134957032) is (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione.
What is the SMILES notation for (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione?
The canonical SMILES for (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione is COC1(OC)C(=O)C2C=C[C@]13CCOC(=O)[C@H]3C2.
What is the InChIKey of (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione?
The InChIKey is QAWZJKWJVAIYEO-LHYZIERNSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-13(17-2)10(14)8-3-4-12(13)5-6-18-11(15)9(12)7-8/h3-4,8-9H,5-7H2,1-2H3/t8?,9-,12-/m1/s1.
What are the key properties of (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione?
(1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione has a molecular weight of 252.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-10,10-dimethoxy-4-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,9-dione is sourced from PubChem (CID 134957032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).