[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate

C25H30O6 — CID 85260029

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate
SMILESC=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O)C(C)O
InChIInChI=1S/C25H30O6/c1-15(17(3)26)9-8-10-16(2)24(30)31-14-25(4,5)13-20-21(27)18-11-6-7-12-19(18)22(28)23(20)29/h6-7,10-12,17,26-27H,1,8-9,13-14H2,2-5H3
InChIKeyWSQAPTBHFZVTMV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.34
Rot. Bonds9

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate (PubChem CID 85260029) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate
PubChem CID85260029
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate
SMILESC=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O)C(C)O
InChIInChI=1S/C25H30O6/c1-15(17(3)26)9-8-10-16(2)24(30)31-14-25(4,5)13-20-21(27)18-11-6-7-12-19(18)22(28)23(20)29/h6-7,10-12,17,26-27H,1,8-9,13-14H2,2-5H3
InChIKeyWSQAPTBHFZVTMV-UHFFFAOYSA-N
XLogP4.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate (CID 85260029) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate is C=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O)C(C)O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate?
The InChIKey is WSQAPTBHFZVTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-15(17(3)26)9-8-10-16(2)24(30)31-14-25(4,5)13-20-21(27)18-11-6-7-12-19(18)22(28)23(20)29/h6-7,10-12,17,26-27H,1,8-9,13-14H2,2-5H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate has a molecular weight of 426.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate is sourced from PubChem (CID 85260029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).