2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione

C28H36O8 — CID 162814344

IUPAC2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione
SMILESCC=CC=CC(O)=C1C(O)=C(C)C(=O)C2(C)OC3(O)C(C)(O)CC(C(=O)CCC=CC)C(=O)C3(C)C12
InChIInChI=1S/C28H36O8/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/h7-10,12,14,17,22,30-31,34-35H,11,13,15H2,1-6H3
InChIKeyGSJHXSBNOUHSSS-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.71
Rot. Bonds6

About 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione

2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione (PubChem CID 162814344) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione.

Molecular Properties

Compound Name2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione
PubChem CID162814344
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione
SMILESCC=CC=CC(O)=C1C(O)=C(C)C(=O)C2(C)OC3(O)C(C)(O)CC(C(=O)CCC=CC)C(=O)C3(C)C12
InChIInChI=1S/C28H36O8/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/h7-10,12,14,17,22,30-31,34-35H,11,13,15H2,1-6H3
InChIKeyGSJHXSBNOUHSSS-UHFFFAOYSA-N
XLogP3.71
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.71
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione?
The IUPAC name of 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione (CID 162814344) is 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione.
What is the SMILES notation for 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione?
The canonical SMILES for 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione is CC=CC=CC(O)=C1C(O)=C(C)C(=O)C2(C)OC3(O)C(C)(O)CC(C(=O)CCC=CC)C(=O)C3(C)C12.
What is the InChIKey of 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione?
The InChIKey is GSJHXSBNOUHSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/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/h7-10,12,14,17,22,30-31,34-35H,11,13,15H2,1-6H3.
What are the key properties of 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione?
2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione has a molecular weight of 500.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-4-enoyl-4,4a,8-trihydroxy-9-(1-hydroxyhexa-2,4-dienylidene)-4,5a,7,9b-tetramethyl-3,9a-dihydro-2H-dibenzofuran-1,6-dione is sourced from PubChem (CID 162814344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).