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

C26H34O6 — CID 10094894

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C26H34O6/c1-4-5-6-7-8-9-10-11-23(30)32-22(15-12-17(2)3)18-16-21(29)24-19(27)13-14-20(28)25(24)26(18)31/h12-14,16,22,27-28H,4-11,15H2,1-3H3/t22-/m1/s1
InChIKeyJIHCHCNBGQFBDK-JOCHJYFZSA-N
MW442.55 g/mol
LogP5.81
Rot. Bonds12

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

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate (PubChem CID 10094894) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
PubChem CID10094894
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C26H34O6/c1-4-5-6-7-8-9-10-11-23(30)32-22(15-12-17(2)3)18-16-21(29)24-19(27)13-14-20(28)25(24)26(18)31/h12-14,16,22,27-28H,4-11,15H2,1-3H3/t22-/m1/s1
InChIKeyJIHCHCNBGQFBDK-JOCHJYFZSA-N
XLogP5.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.81
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': 'Aliphatic_long_chain', '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] heptanoate
CID 10069578
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
CID 10457437
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
[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] 2-phenylacetate
CID 10341278
[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] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 71519917
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 69229304
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
CID 174671596
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate
CID 91668469

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate (CID 10094894) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate is CCCCCCCCCC(=O)O[C@H](CC=C(C)C)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] decanoate?
The InChIKey is JIHCHCNBGQFBDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34O6/c1-4-5-6-7-8-9-10-11-23(30)32-22(15-12-17(2)3)18-16-21(29)24-19(27)13-14-20(28)25(24)26(18)31/h12-14,16,22,27-28H,4-11,15H2,1-3H3/t22-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate has a molecular weight of 442.55 g/mol, XLogP of 5.81, 12 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] decanoate is sourced from PubChem (CID 10094894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).