[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C25H36O4 — CID 10194298

IUPAC[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC=CC(=O)O3)C21
InChIInChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3
InChIKeyBIYWBTKPNWCYHM-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.39
Rot. Bonds6

About [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10194298) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID10194298
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC=CC(=O)O3)C21
InChIInChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3
InChIKeyBIYWBTKPNWCYHM-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10194298) is [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC=CC(=O)O3)C21.
What is the InChIKey of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is BIYWBTKPNWCYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3.
What are the key properties of [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 400.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10194298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).