8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane

C24H37NO3 — CID 145138849

IUPAC8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane
SMILESCC.CC.Cc1ccccc1NC1=CCC2CC3(CCC2(C)C1=O)OCCO3
InChIInChI=1S/C20H25NO3.2C2H6/c1-14-5-3-4-6-16(14)21-17-8-7-15-13-20(23-11-12-24-20)10-9-19(15,2)18(17)22;2*1-2/h3-6,8,15,21H,7,9-13H2,1-2H3;2*1-2H3
InChIKeyICLRRJKWSVIFPV-UHFFFAOYSA-N
MW387.56 g/mol
LogP5.87
Rot. Bonds2

About 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane

8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane (PubChem CID 145138849) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane.

Molecular Properties

Compound Name8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane
PubChem CID145138849
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane
SMILESCC.CC.Cc1ccccc1NC1=CCC2CC3(CCC2(C)C1=O)OCCO3
InChIInChI=1S/C20H25NO3.2C2H6/c1-14-5-3-4-6-16(14)21-17-8-7-15-13-20(23-11-12-24-20)10-9-19(15,2)18(17)22;2*1-2/h3-6,8,15,21H,7,9-13H2,1-2H3;2*1-2H3
InChIKeyICLRRJKWSVIFPV-UHFFFAOYSA-N
XLogP5.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane?
The IUPAC name of 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane (CID 145138849) is 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane.
What is the SMILES notation for 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane?
The canonical SMILES for 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane is CC.CC.Cc1ccccc1NC1=CCC2CC3(CCC2(C)C1=O)OCCO3.
What is the InChIKey of 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane?
The InChIKey is ICLRRJKWSVIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.2C2H6/c1-14-5-3-4-6-16(14)21-17-8-7-15-13-20(23-11-12-24-20)10-9-19(15,2)18(17)22;2*1-2/h3-6,8,15,21H,7,9-13H2,1-2H3;2*1-2H3.
What are the key properties of 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane?
8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane has a molecular weight of 387.56 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'a-methyl-2'-(2-methylanilino)spiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one;ethane is sourced from PubChem (CID 145138849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).