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

C28H38O6 — CID 10457437

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C28H38O6/c1-4-5-6-7-8-9-10-11-12-13-25(32)34-24(17-14-19(2)3)20-18-23(31)26-21(29)15-16-22(30)27(26)28(20)33/h14-16,18,24,29-30H,4-13,17H2,1-3H3/t24-/m1/s1
InChIKeyRESIQOGPQPAPSL-XMMPIXPASA-N
MW470.61 g/mol
LogP6.59
Rot. Bonds14

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

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate (PubChem CID 10457437) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
PubChem CID10457437
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C28H38O6/c1-4-5-6-7-8-9-10-11-12-13-25(32)34-24(17-14-19(2)3)20-18-23(31)26-21(29)15-16-22(30)27(26)28(20)33/h14-16,18,24,29-30H,4-13,17H2,1-3H3/t24-/m1/s1
InChIKeyRESIQOGPQPAPSL-XMMPIXPASA-N
XLogP6.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.59
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] 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] dodecanoate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate (CID 10457437) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate is CCCCCCCCCCCC(=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] dodecanoate?
The InChIKey is RESIQOGPQPAPSL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H38O6/c1-4-5-6-7-8-9-10-11-12-13-25(32)34-24(17-14-19(2)3)20-18-23(31)26-21(29)15-16-22(30)27(26)28(20)33/h14-16,18,24,29-30H,4-13,17H2,1-3H3/t24-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] dodecanoate has a molecular weight of 470.61 g/mol, XLogP of 6.59, 14 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] dodecanoate is sourced from PubChem (CID 10457437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).