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

C28H34O10 — CID 155543645

IUPAC(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
SMILESCC1=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]2[C@]3(C)C(=O)/C(=C(O)/C=C/C=C/CO)C[C@](C)(O)[C@]3(O)O[C@]2(C)C1=O
InChIInChI=1S/C28H34O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-12,22,29-33,36-37H,13-15H2,1-4H3/b9-5+,10-6+,11-7+,12-8+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyIPWFJFQVSWIPLL-WLKIXXSDSA-N
MW530.57 g/mol
LogP2.06
Rot. Bonds6

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

(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione (PubChem CID 155543645) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione.

Molecular Properties

Compound Name(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
PubChem CID155543645
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
SMILESCC1=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]2[C@]3(C)C(=O)/C(=C(O)/C=C/C=C/CO)C[C@](C)(O)[C@]3(O)O[C@]2(C)C1=O
InChIInChI=1S/C28H34O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-12,22,29-33,36-37H,13-15H2,1-4H3/b9-5+,10-6+,11-7+,12-8+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyIPWFJFQVSWIPLL-WLKIXXSDSA-N
XLogP2.06
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 52.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The IUPAC name of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione (CID 155543645) is (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione.
What is the SMILES notation for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The canonical SMILES for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione is CC1=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]2[C@]3(C)C(=O)/C(=C(O)/C=C/C=C/CO)C[C@](C)(O)[C@]3(O)O[C@]2(C)C1=O.
What is the InChIKey of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
The InChIKey is IPWFJFQVSWIPLL-WLKIXXSDSA-N. The full InChI is InChI=1S/C28H34O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-12,22,29-33,36-37H,13-15H2,1-4H3/b9-5+,10-6+,11-7+,12-8+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione?
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione has a molecular weight of 530.57 g/mol, XLogP of 2.06, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione is sourced from PubChem (CID 155543645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).