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

C17H24O3 — CID 15923266

IUPAC[(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@@H]12
InChIInChI=1S/C17H24O3/c1-9(2)16-13-6-10(3)7-15(20-12(5)18)17(13)11(4)8-14(16)19/h6,11,13,15,17H,7-8H2,1-5H3/t11-,13-,15-,17+/m0/s1
InChIKeyBSBRAGCIPZABGI-MOWSHJCCSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds1

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

[(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 15923266) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID15923266
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@@H]12
InChIInChI=1S/C17H24O3/c1-9(2)16-13-6-10(3)7-15(20-12(5)18)17(13)11(4)8-14(16)19/h6,11,13,15,17H,7-8H2,1-5H3/t11-,13-,15-,17+/m0/s1
InChIKeyBSBRAGCIPZABGI-MOWSHJCCSA-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 [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate (CID 15923266) is [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@@H]12.
What is the InChIKey of [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is BSBRAGCIPZABGI-MOWSHJCCSA-N. The full InChI is InChI=1S/C17H24O3/c1-9(2)16-13-6-10(3)7-15(20-12(5)18)17(13)11(4)8-14(16)19/h6,11,13,15,17H,7-8H2,1-5H3/t11-,13-,15-,17+/m0/s1.
What are the key properties of [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
[(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-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 [(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 15923266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).