[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate

C18H20O3 — CID 23250504

IUPAC[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
SMILESC[C@@]12CCC(=O)C=C1CCC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/t16-,18-/m1/s1
InChIKeyNJTXJDYZPQNTSM-SJLPKXTDSA-N
MW284.35 g/mol
LogP3.69
Rot. Bonds2

About [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate

[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate (PubChem CID 23250504) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
PubChem CID23250504
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
SMILESC[C@@]12CCC(=O)C=C1CCC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/t16-,18-/m1/s1
InChIKeyNJTXJDYZPQNTSM-SJLPKXTDSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate?
The IUPAC name of [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate (CID 23250504) is [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate is C[C@@]12CCC(=O)C=C1CCC[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate?
The InChIKey is NJTXJDYZPQNTSM-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-11-10-15(19)12-14(18)8-5-9-16(18)21-17(20)13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3/t16-,18-/m1/s1.
What are the key properties of [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate?
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate has a molecular weight of 284.35 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate is sourced from PubChem (CID 23250504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).