(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane

C26H42O4 — CID 144667461

IUPAC(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane
SMILESCC.COCC1CC(C(=O)c2cc(OC)cc(OC)c2)C2(C)CCCC(C)(C)C2C1
InChIInChI=1S/C24H36O4.C2H6/c1-23(2)8-7-9-24(3)20(10-16(15-26-4)11-21(23)24)22(25)17-12-18(27-5)14-19(13-17)28-6;1-2/h12-14,16,20-21H,7-11,15H2,1-6H3;1-2H3
InChIKeyRIGWYYKNXZLINE-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.42
Rot. Bonds6

About (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane

(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane (PubChem CID 144667461) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane
PubChem CID144667461
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane
SMILESCC.COCC1CC(C(=O)c2cc(OC)cc(OC)c2)C2(C)CCCC(C)(C)C2C1
InChIInChI=1S/C24H36O4.C2H6/c1-23(2)8-7-9-24(3)20(10-16(15-26-4)11-21(23)24)22(25)17-12-18(27-5)14-19(13-17)28-6;1-2/h12-14,16,20-21H,7-11,15H2,1-6H3;1-2H3
InChIKeyRIGWYYKNXZLINE-UHFFFAOYSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane?
The IUPAC name of (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane (CID 144667461) is (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane?
The canonical SMILES for (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane is CC.COCC1CC(C(=O)c2cc(OC)cc(OC)c2)C2(C)CCCC(C)(C)C2C1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane?
The InChIKey is RIGWYYKNXZLINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4.C2H6/c1-23(2)8-7-9-24(3)20(10-16(15-26-4)11-21(23)24)22(25)17-12-18(27-5)14-19(13-17)28-6;1-2/h12-14,16,20-21H,7-11,15H2,1-6H3;1-2H3.
What are the key properties of (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane?
(3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane has a molecular weight of 418.62 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[3-(methoxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methanone;ethane is sourced from PubChem (CID 144667461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).