[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate

C16H20O4 — CID 102513184

IUPAC[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=C(C(C)=O)C(=O)C[C@@H]2C)C=C1C
InChIInChI=1S/C16H20O4/c1-8-6-14(19)16(10(3)17)13-5-9(2)15(7-12(8)13)20-11(4)18/h5,8,12,15H,6-7H2,1-4H3/t8-,12+,15+/m0/s1
InChIKeyASWJAMHXDPXJPL-IBRIGMFSSA-N
MW276.33 g/mol
LogP2.38
Rot. Bonds2

About [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate

[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate (PubChem CID 102513184) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate
PubChem CID102513184
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=C(C(C)=O)C(=O)C[C@@H]2C)C=C1C
InChIInChI=1S/C16H20O4/c1-8-6-14(19)16(10(3)17)13-5-9(2)15(7-12(8)13)20-11(4)18/h5,8,12,15H,6-7H2,1-4H3/t8-,12+,15+/m0/s1
InChIKeyASWJAMHXDPXJPL-IBRIGMFSSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

Dehydromonacolin K
CID 71315317
Xantofyl Palmitate
CID 5281240
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Neotussilagolactone
CID 131751132
Adaptinol
CID 6373854
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
Sarcostolide F
CID 24970506
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Acremeremophilane B
CID 132520154
Laevinone A
CID 5326391

Frequently Asked Questions

What is the IUPAC name of [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate (CID 102513184) is [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(=C(C(C)=O)C(=O)C[C@@H]2C)C=C1C.
What is the InChIKey of [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is ASWJAMHXDPXJPL-IBRIGMFSSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-6-14(19)16(10(3)17)13-5-9(2)15(7-12(8)13)20-11(4)18/h5,8,12,15H,6-7H2,1-4H3/t8-,12+,15+/m0/s1.
What are the key properties of [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate?
[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 276.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 102513184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).