2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate

C17H22O3 — CID 162820551

IUPAC2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC(=O)c2c(C)ccc(C)c2C1
InChIInChI=1S/C17H22O3/c1-10-6-7-11(2)16-14(10)8-13(9-15(16)19)17(4,5)20-12(3)18/h6-7,13H,8-9H2,1-5H3/t13-/m0/s1
InChIKeyHDUJYXMXPYZQBB-ZDUSSCGKSA-N
MW274.36 g/mol
LogP3.39
Rot. Bonds2

About 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate

2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate (PubChem CID 162820551) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate
PubChem CID162820551
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC(=O)c2c(C)ccc(C)c2C1
InChIInChI=1S/C17H22O3/c1-10-6-7-11(2)16-14(10)8-13(9-15(16)19)17(4,5)20-12(3)18/h6-7,13H,8-9H2,1-5H3/t13-/m0/s1
InChIKeyHDUJYXMXPYZQBB-ZDUSSCGKSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate (CID 162820551) is 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC(=O)c2c(C)ccc(C)c2C1.
What is the InChIKey of 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate?
The InChIKey is HDUJYXMXPYZQBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-6-7-11(2)16-14(10)8-13(9-15(16)19)17(4,5)20-12(3)18/h6-7,13H,8-9H2,1-5H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate?
2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate has a molecular weight of 274.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate is sourced from PubChem (CID 162820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).