[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate

C26H26O7 — CID 71494875

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCC(C)=CC[C@@H](OC(=O)COc1cccc(C)c1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C26H26O7/c1-14(2)8-11-22(33-23(30)13-32-21-7-5-6-15(3)16(21)4)17-12-20(29)24-18(27)9-10-19(28)25(24)26(17)31/h5-10,12,22,27-28H,11,13H2,1-4H3/t22-/m1/s1
InChIKeyZJNWBAYWIHHVBS-JOCHJYFZSA-N
MW450.49 g/mol
LogP4.37
Rot. Bonds7

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 71494875) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID71494875
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCC(C)=CC[C@@H](OC(=O)COc1cccc(C)c1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C26H26O7/c1-14(2)8-11-22(33-23(30)13-32-21-7-5-6-15(3)16(21)4)17-12-20(29)24-18(27)9-10-19(28)25(24)26(17)31/h5-10,12,22,27-28H,11,13H2,1-4H3/t22-/m1/s1
InChIKeyZJNWBAYWIHHVBS-JOCHJYFZSA-N
XLogP4.37
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.37
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'}

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Related Compounds

[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 5-methylhexa-3,5-dienoate
CID 162866093
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 71519851
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 71519917
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982005
6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353261
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 2593227
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135884295
propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate (CID 71494875) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate is CC(C)=CC[C@@H](OC(=O)COc1cccc(C)c1C)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] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is ZJNWBAYWIHHVBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26O7/c1-14(2)8-11-22(33-23(30)13-32-21-7-5-6-15(3)16(21)4)17-12-20(29)24-18(27)9-10-19(28)25(24)26(17)31/h5-10,12,22,27-28H,11,13H2,1-4H3/t22-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 450.49 g/mol, XLogP of 4.37, 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] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 71494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).