(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione

C28H34O9 — CID 155545545

IUPAC(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
SMILESC/C=C/C=C/C(O)=C1\C[C@](C)(O)[C@]2(O)O[C@]3(C)C(=O)C(C)=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C28H34O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-13,22,29-32,35-36H,14-15H2,1-5H3/b7-6+,11-8+,12-9+,13-10+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyZQLXNVBKDCXOIW-POLSKFRVSA-N
MW514.57 g/mol
LogP3.09
Rot. Bonds5

About (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione

(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione (PubChem CID 155545545) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione.

Molecular Properties

Compound Name(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
PubChem CID155545545
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
SMILESC/C=C/C=C/C(O)=C1\C[C@](C)(O)[C@]2(O)O[C@]3(C)C(=O)C(C)=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C28H34O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-13,22,29-32,35-36H,14-15H2,1-5H3/b7-6+,11-8+,12-9+,13-10+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyZQLXNVBKDCXOIW-POLSKFRVSA-N
XLogP3.09
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The IUPAC name of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione (CID 155545545) is (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione.
What is the SMILES notation for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The canonical SMILES for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione is C/C=C/C=C/C(O)=C1\C[C@](C)(O)[C@]2(O)O[C@]3(C)C(=O)C(C)=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]3[C@]2(C)C1=O.
What is the InChIKey of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The InChIKey is ZQLXNVBKDCXOIW-POLSKFRVSA-N. The full InChI is InChI=1S/C28H34O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-13,22,29-32,35-36H,14-15H2,1-5H3/b7-6+,11-8+,12-9+,13-10+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione has a molecular weight of 514.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione is sourced from PubChem (CID 155545545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).