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

C28H34O8 — CID 102469778

IUPAC(2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(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/C)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-31,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyAJYDWIULPHVWEI-PVBQTEGQSA-N
MW498.57 g/mol
LogP4.11
Rot. Bonds4

About (2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione (PubChem CID 102469778) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is (2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
PubChem CID102469778
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name(2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(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/C)[C@@H]3[C@]2(C)C1=O
InChIInChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-31,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyAJYDWIULPHVWEI-PVBQTEGQSA-N
XLogP4.11
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione (CID 102469778) is (2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(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/C)[C@@H]3[C@]2(C)C1=O.
What is the InChIKey of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The InChIKey is AJYDWIULPHVWEI-PVBQTEGQSA-N. The full InChI is InChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-31,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(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)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione has a molecular weight of 498.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione is sourced from PubChem (CID 102469778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).