(1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid

C20H26O6 — CID 73054320

IUPAC(1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@H]2C(C)(C)[C@@H]3C=C(CC(=O)OC)[C@]2(OC3=O)[C@H]1C(=O)O
InChIInChI=1S/C20H26O6/c1-6-19(4)8-7-13-18(2,3)12-9-11(10-14(21)25-5)20(13,26-17(12)24)15(19)16(22)23/h6,9,12-13,15H,1,7-8,10H2,2-5H3,(H,22,23)/t12-,13+,15+,19+,20-/m1/s1
InChIKeyLZDCVIUKAHOBOO-RTPXSMORSA-N
MW362.42 g/mol
LogP2.73
Rot. Bonds4

About (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid

(1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid (PubChem CID 73054320) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid
PubChem CID73054320
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid
SMILESC=C[C@@]1(C)CC[C@H]2C(C)(C)[C@@H]3C=C(CC(=O)OC)[C@]2(OC3=O)[C@H]1C(=O)O
InChIInChI=1S/C20H26O6/c1-6-19(4)8-7-13-18(2,3)12-9-11(10-14(21)25-5)20(13,26-17(12)24)15(19)16(22)23/h6,9,12-13,15H,1,7-8,10H2,2-5H3,(H,22,23)/t12-,13+,15+,19+,20-/m1/s1
InChIKeyLZDCVIUKAHOBOO-RTPXSMORSA-N
XLogP2.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid (CID 73054320) is (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid is C=C[C@@]1(C)CC[C@H]2C(C)(C)[C@@H]3C=C(CC(=O)OC)[C@]2(OC3=O)[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid?
The InChIKey is LZDCVIUKAHOBOO-RTPXSMORSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-19(4)8-7-13-18(2,3)12-9-11(10-14(21)25-5)20(13,26-17(12)24)15(19)16(22)23/h6,9,12-13,15H,1,7-8,10H2,2-5H3,(H,22,23)/t12-,13+,15+,19+,20-/m1/s1.
What are the key properties of (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid?
(1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,8S)-3-ethenyl-11-(2-methoxy-2-oxoethyl)-3,7,7-trimethyl-9-oxo-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-2-carboxylic acid is sourced from PubChem (CID 73054320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).