(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione

C28H32O8 — CID 134816576

IUPAC(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
SMILESC/C=C/C=C/C(=O)C1=C[C@@]2(C)C3/C(=C(O)\C=C\C=C\C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O
InChIInChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22?,25-,26-,27-,28+/m0/s1
InChIKeyNCHYGSCJZYVXGX-CDPVNDDBSA-N
MW496.56 g/mol
LogP3.41
Rot. Bonds5

About (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione

(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione (PubChem CID 134816576) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione.

Molecular Properties

Compound Name(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
PubChem CID134816576
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
SMILESC/C=C/C=C/C(=O)C1=C[C@@]2(C)C3/C(=C(O)\C=C\C=C\C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O
InChIInChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22?,25-,26-,27-,28+/m0/s1
InChIKeyNCHYGSCJZYVXGX-CDPVNDDBSA-N
XLogP3.41
TPSA141.36 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 ≤ 53.41
H-Bond Donors ≤ 54
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': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

CID 44584013
CID 44584013
CID 71454293
CID 71454293
CID 102469778
CID 102469778
CID 155542085
CID 155542085
CID 155545545
CID 155545545
CID 5368914
CID 5368914
CID 11352806
CID 11352806
CID 118721737
CID 118721737
CID 155543645
CID 155543645
CID 155544335
CID 155544335
CID 155557427
CID 155557427
CID 155560486
CID 155560486

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
The IUPAC name of (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione (CID 134816576) is (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione.
What is the SMILES notation for (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
The canonical SMILES for (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione is C/C=C/C=C/C(=O)C1=C[C@@]2(C)C3/C(=C(O)\C=C\C=C\C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O.
What is the InChIKey of (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
The InChIKey is NCHYGSCJZYVXGX-CDPVNDDBSA-N. The full InChI is InChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22?,25-,26-,27-,28+/m0/s1.
What are the key properties of (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione has a molecular weight of 496.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione is sourced from PubChem (CID 134816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).