[8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C24H36O5 — CID 67601680

IUPAC[8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2C(=CC(C)C1C1CC(O)CC(=O)O1)C=CC(C)C2CC
InChIInChI=1S/C24H36O5/c1-6-13(3)24(27)29-23-21(19-11-17(25)12-20(26)28-19)15(5)10-16-9-8-14(4)18(7-2)22(16)23/h8-10,13-15,17-19,21-23,25H,6-7,11-12H2,1-5H3
InChIKeyFSDGLIFXPFXYHF-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.05
Rot. Bonds5

About [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 67601680) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID67601680
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2C(=CC(C)C1C1CC(O)CC(=O)O1)C=CC(C)C2CC
InChIInChI=1S/C24H36O5/c1-6-13(3)24(27)29-23-21(19-11-17(25)12-20(26)28-19)15(5)10-16-9-8-14(4)18(7-2)22(16)23/h8-10,13-15,17-19,21-23,25H,6-7,11-12H2,1-5H3
InChIKeyFSDGLIFXPFXYHF-UHFFFAOYSA-N
XLogP4.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 67601680) is [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C2C(=CC(C)C1C1CC(O)CC(=O)O1)C=CC(C)C2CC.
What is the InChIKey of [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is FSDGLIFXPFXYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-6-13(3)24(27)29-23-21(19-11-17(25)12-20(26)28-19)15(5)10-16-9-8-14(4)18(7-2)22(16)23/h8-10,13-15,17-19,21-23,25H,6-7,11-12H2,1-5H3.
What are the key properties of [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 404.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-2-(4-hydroxy-6-oxooxan-2-yl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 67601680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).