[(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate

C17H24O3 — CID 91884899

IUPAC[(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C
InChIInChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1
InChIKeyHIEJMYXUMUNVKS-NCFRWKGYSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds1

About [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate

[(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate (PubChem CID 91884899) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
PubChem CID91884899
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C
InChIInChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1
InChIKeyHIEJMYXUMUNVKS-NCFRWKGYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate (CID 91884899) is [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C.
What is the InChIKey of [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate?
The InChIKey is HIEJMYXUMUNVKS-NCFRWKGYSA-N. The full InChI is InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1.
What are the key properties of [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate?
[(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 91884899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).