[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate

C25H32O6 — CID 58481370

IUPAC[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
SMILESCOc1cc(C)cc(C)c1C1=C(OC(=O)C(C)C)C2(CCC3(CCCO3)CC2)OC1=O
InChIInChI=1S/C25H32O6/c1-15(2)22(26)30-21-20(19-17(4)13-16(3)14-18(19)28-5)23(27)31-25(21)10-8-24(9-11-25)7-6-12-29-24/h13-15H,6-12H2,1-5H3
InChIKeyJGBXQECJIOSVMQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.64
Rot. Bonds4

About [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate

[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate (PubChem CID 58481370) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
PubChem CID58481370
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
SMILESCOc1cc(C)cc(C)c1C1=C(OC(=O)C(C)C)C2(CCC3(CCCO3)CC2)OC1=O
InChIInChI=1S/C25H32O6/c1-15(2)22(26)30-21-20(19-17(4)13-16(3)14-18(19)28-5)23(27)31-25(21)10-8-24(9-11-25)7-6-12-29-24/h13-15H,6-12H2,1-5H3
InChIKeyJGBXQECJIOSVMQ-UHFFFAOYSA-N
XLogP4.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate?
The IUPAC name of [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate (CID 58481370) is [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate.
What is the SMILES notation for [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate?
The canonical SMILES for [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate is COc1cc(C)cc(C)c1C1=C(OC(=O)C(C)C)C2(CCC3(CCCO3)CC2)OC1=O.
What is the InChIKey of [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate?
The InChIKey is JGBXQECJIOSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-15(2)22(26)30-21-20(19-17(4)13-16(3)14-18(19)28-5)23(27)31-25(21)10-8-24(9-11-25)7-6-12-29-24/h13-15H,6-12H2,1-5H3.
What are the key properties of [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate?
[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate has a molecular weight of 428.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate is sourced from PubChem (CID 58481370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).