[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate

C28H26O7 — CID 155541605

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
SMILESCC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(C)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C28H26O7/c1-15(2)5-11-24(19-14-23(32)26-21(30)8-9-22(31)27(26)28(19)34)35-25(33)12-10-20(29)18-13-16(3)6-7-17(18)4/h5-10,12-14,24,30-31H,11H2,1-4H3/b12-10-/t24-/m1/s1
InChIKeyPMLUIUSLTWTRAE-PFQQOQBSSA-N
MW474.51 g/mol
LogP4.73
Rot. Bonds7

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate (PubChem CID 155541605) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
PubChem CID155541605
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
SMILESCC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(C)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C28H26O7/c1-15(2)5-11-24(19-14-23(32)26-21(30)8-9-22(31)27(26)28(19)34)35-25(33)12-10-20(29)18-13-16(3)6-7-17(18)4/h5-10,12-14,24,30-31H,11H2,1-4H3/b12-10-/t24-/m1/s1
InChIKeyPMLUIUSLTWTRAE-PFQQOQBSSA-N
XLogP4.73
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate (CID 155541605) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate is CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(C)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
The InChIKey is PMLUIUSLTWTRAE-PFQQOQBSSA-N. The full InChI is InChI=1S/C28H26O7/c1-15(2)5-11-24(19-14-23(32)26-21(30)8-9-22(31)27(26)28(19)34)35-25(33)12-10-20(29)18-13-16(3)6-7-17(18)4/h5-10,12-14,24,30-31H,11H2,1-4H3/b12-10-/t24-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate has a molecular weight of 474.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 155541605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).