[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

C16H25FO3 — CID 46218504

IUPAC[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(F)C(=O)CC[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C16H25FO3/c1-11(18)20-10-16(17)13(19)7-6-12-14(2,3)8-5-9-15(12,16)4/h12H,5-10H2,1-4H3/t12-,15-,16+/m0/s1
InChIKeyJJLIGJYPCGNPCD-VBNZEHGJSA-N
MW284.37 g/mol
LogP3.45
Rot. Bonds2

About [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 46218504) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID46218504
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(F)C(=O)CC[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C16H25FO3/c1-11(18)20-10-16(17)13(19)7-6-12-14(2,3)8-5-9-15(12,16)4/h12H,5-10H2,1-4H3/t12-,15-,16+/m0/s1
InChIKeyJJLIGJYPCGNPCD-VBNZEHGJSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate (CID 46218504) is [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OC[C@@]1(F)C(=O)CC[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is JJLIGJYPCGNPCD-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H25FO3/c1-11(18)20-10-16(17)13(19)7-6-12-14(2,3)8-5-9-15(12,16)4/h12H,5-10H2,1-4H3/t12-,15-,16+/m0/s1.
What are the key properties of [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate?
[(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 284.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 46218504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).