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

C24H22O6 — CID 10341278

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
SMILESCC(C)=CC[C@@H](OC(=O)Cc1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C24H22O6/c1-14(2)8-11-20(30-21(28)12-15-6-4-3-5-7-15)16-13-19(27)22-17(25)9-10-18(26)23(22)24(16)29/h3-10,13,20,25-26H,11-12H2,1-2H3/t20-/m1/s1
InChIKeyAOBAHURMDIJOEV-HXUWFJFHSA-N
MW406.43 g/mol
LogP3.91
Rot. Bonds6

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

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate (PubChem CID 10341278) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
PubChem CID10341278
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
SMILESCC(C)=CC[C@@H](OC(=O)Cc1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C24H22O6/c1-14(2)8-11-20(30-21(28)12-15-6-4-3-5-7-15)16-13-19(27)22-17(25)9-10-18(26)23(22)24(16)29/h3-10,13,20,25-26H,11-12H2,1-2H3/t20-/m1/s1
InChIKeyAOBAHURMDIJOEV-HXUWFJFHSA-N
XLogP3.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
CID 71555097
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 5-methylhexa-3,5-dienoate
CID 162866093
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
CID 71494875
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate
CID 75168340
[(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-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate
CID 155561750
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
CID 11431787

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate (CID 10341278) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate is CC(C)=CC[C@@H](OC(=O)Cc1ccccc1)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-phenylacetate?
The InChIKey is AOBAHURMDIJOEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22O6/c1-14(2)8-11-20(30-21(28)12-15-6-4-3-5-7-15)16-13-19(27)22-17(25)9-10-18(26)23(22)24(16)29/h3-10,13,20,25-26H,11-12H2,1-2H3/t20-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate has a molecular weight of 406.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylacetate is sourced from PubChem (CID 10341278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).