[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C24H34O7 — CID 46947313

IUPAC[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)OC(C)(C)C(=O)C(=O)CC1=C2CCC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C24H34O7/c1-14(25)31-23(5,6)20(28)18(27)13-15-16-9-8-10-19(30-21(29)22(2,3)4)24(16,7)12-11-17(15)26/h19H,8-13H2,1-7H3/t19-,24-/m0/s1
InChIKeyACUVFTPLTKAGBN-CYFREDJKSA-N
MW434.53 g/mol
LogP3.66
Rot. Bonds6

About [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 46947313) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID46947313
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)OC(C)(C)C(=O)C(=O)CC1=C2CCC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C24H34O7/c1-14(25)31-23(5,6)20(28)18(27)13-15-16-9-8-10-19(30-21(29)22(2,3)4)24(16,7)12-11-17(15)26/h19H,8-13H2,1-7H3/t19-,24-/m0/s1
InChIKeyACUVFTPLTKAGBN-CYFREDJKSA-N
XLogP3.66
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 46947313) is [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is CC(=O)OC(C)(C)C(=O)C(=O)CC1=C2CCC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ACUVFTPLTKAGBN-CYFREDJKSA-N. The full InChI is InChI=1S/C24H34O7/c1-14(25)31-23(5,6)20(28)18(27)13-15-16-9-8-10-19(30-21(29)22(2,3)4)24(16,7)12-11-17(15)26/h19H,8-13H2,1-7H3/t19-,24-/m0/s1.
What are the key properties of [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 434.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46947313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).