5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C22H20O5 — CID 145387968

IUPAC5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESC=C/C=C\C(=C/C)c1ccc(C(=O)c2c(C)cc(=O)c(O)c(O)c2O)cc1
InChIInChI=1S/C22H20O5/c1-4-6-7-14(5-2)15-8-10-16(11-9-15)19(24)18-13(3)12-17(23)20(25)22(27)21(18)26/h4-12H,1H2,2-3H3,(H3,23,25,26,27)/b7-6-,14-5+
InChIKeyVAXKPSNUGCONBY-WFRORPSUSA-N
MW364.40 g/mol
LogP3.85
Rot. Bonds5

About 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 145387968) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID145387968
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESC=C/C=C\C(=C/C)c1ccc(C(=O)c2c(C)cc(=O)c(O)c(O)c2O)cc1
InChIInChI=1S/C22H20O5/c1-4-6-7-14(5-2)15-8-10-16(11-9-15)19(24)18-13(3)12-17(23)20(25)22(27)21(18)26/h4-12H,1H2,2-3H3,(H3,23,25,26,27)/b7-6-,14-5+
InChIKeyVAXKPSNUGCONBY-WFRORPSUSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 145387968) is 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is C=C/C=C\C(=C/C)c1ccc(C(=O)c2c(C)cc(=O)c(O)c(O)c2O)cc1.
What is the InChIKey of 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is VAXKPSNUGCONBY-WFRORPSUSA-N. The full InChI is InChI=1S/C22H20O5/c1-4-6-7-14(5-2)15-8-10-16(11-9-15)19(24)18-13(3)12-17(23)20(25)22(27)21(18)26/h4-12H,1H2,2-3H3,(H3,23,25,26,27)/b7-6-,14-5+.
What are the key properties of 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 364.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoyl]-2,3,4-trihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 145387968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).