[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate

C16H26O3 — CID 78357896

IUPAC[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)CCC[C@]12C
InChIInChI=1S/C16H26O3/c1-11(10-19-12(2)17)13-7-9-16(4)14(18)6-5-8-15(13,16)3/h11,13H,5-10H2,1-4H3/t11-,13-,15-,16+/m1/s1
InChIKeyQFTXXRYXUTUXKT-CUBALJKWSA-N
MW266.38 g/mol
LogP3.36
Rot. Bonds3

About [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate

[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate (PubChem CID 78357896) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
PubChem CID78357896
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)CCC[C@]12C
InChIInChI=1S/C16H26O3/c1-11(10-19-12(2)17)13-7-9-16(4)14(18)6-5-8-15(13,16)3/h11,13H,5-10H2,1-4H3/t11-,13-,15-,16+/m1/s1
InChIKeyQFTXXRYXUTUXKT-CUBALJKWSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate (CID 78357896) is [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)CCC[C@]12C.
What is the InChIKey of [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate?
The InChIKey is QFTXXRYXUTUXKT-CUBALJKWSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(10-19-12(2)17)13-7-9-16(4)14(18)6-5-8-15(13,16)3/h11,13H,5-10H2,1-4H3/t11-,13-,15-,16+/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate?
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate has a molecular weight of 266.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate is sourced from PubChem (CID 78357896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).