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

C23H28O6 — CID 10069578

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate
SMILESCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H28O6/c1-4-5-6-7-8-20(27)29-19(12-9-14(2)3)15-13-18(26)21-16(24)10-11-17(25)22(21)23(15)28/h9-11,13,19,24-25H,4-8,12H2,1-3H3/t19-/m1/s1
InChIKeyMJQQOHTYGFQBLS-LJQANCHMSA-N
MW400.47 g/mol
LogP4.64
Rot. Bonds9

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

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate (PubChem CID 10069578) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate
PubChem CID10069578
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate
SMILESCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H28O6/c1-4-5-6-7-8-20(27)29-19(12-9-14(2)3)15-13-18(26)21-16(24)10-11-17(25)22(21)23(15)28/h9-11,13,19,24-25H,4-8,12H2,1-3H3/t19-/m1/s1
InChIKeyMJQQOHTYGFQBLS-LJQANCHMSA-N
XLogP4.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.64
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] dodecanoate
CID 10457437
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
CID 10094894
[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] heptanoate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate (CID 10069578) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate is CCCCCCC(=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] heptanoate?
The InChIKey is MJQQOHTYGFQBLS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-5-6-7-8-20(27)29-19(12-9-14(2)3)15-13-18(26)21-16(24)10-11-17(25)22(21)23(15)28/h9-11,13,19,24-25H,4-8,12H2,1-3H3/t19-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] heptanoate has a molecular weight of 400.47 g/mol, XLogP of 4.64, 9 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] heptanoate is sourced from PubChem (CID 10069578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).