(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

C28H32O8 — CID 10962081

IUPAC(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione
SMILESC/C=C/C=C/C(=O)[C@]12C(=O)C(C)=C(O)C(C)(O)C1[C@H]1/C(=C(O)\C=C\C=C\C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O
InChIInChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19-20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26+,27?,28-/m1/s1
InChIKeyVNCFIIWODJHVEC-VMLBEPSPSA-N
MW496.56 g/mol
LogP2.94
Rot. Bonds5

About (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione (PubChem CID 10962081) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione.

Molecular Properties

Compound Name(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione
PubChem CID10962081
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione
SMILESC/C=C/C=C/C(=O)[C@]12C(=O)C(C)=C(O)C(C)(O)C1[C@H]1/C(=C(O)\C=C\C=C\C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O
InChIInChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19-20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26+,27?,28-/m1/s1
InChIKeyVNCFIIWODJHVEC-VMLBEPSPSA-N
XLogP2.94
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione?
The IUPAC name of (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione (CID 10962081) is (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione.
What is the SMILES notation for (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione?
The canonical SMILES for (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione is C/C=C/C=C/C(=O)[C@]12C(=O)C(C)=C(O)C(C)(O)C1[C@H]1/C(=C(O)\C=C\C=C\C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O.
What is the InChIKey of (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione?
The InChIKey is VNCFIIWODJHVEC-VMLBEPSPSA-N. The full InChI is InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19-20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26+,27?,28-/m1/s1.
What are the key properties of (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione?
(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione has a molecular weight of 496.56 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione is sourced from PubChem (CID 10962081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).