[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

C15H26O3 — CID 59910680

IUPAC[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CO)CC[C@@H]12
InChIInChI=1S/C15H26O3/c1-10(9-16)12-6-7-13-14(18-11(2)17)5-4-8-15(12,13)3/h10,12-14,16H,4-9H2,1-3H3/t10-,12-,13+,14+,15-/m1/s1
InChIKeyFYONWDIYFMIDDE-JSFFLRCESA-N
MW254.37 g/mol
LogP2.76
Rot. Bonds3

About [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate

[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (PubChem CID 59910680) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
PubChem CID59910680
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CO)CC[C@@H]12
InChIInChI=1S/C15H26O3/c1-10(9-16)12-6-7-13-14(18-11(2)17)5-4-8-15(12,13)3/h10,12-14,16H,4-9H2,1-3H3/t10-,12-,13+,14+,15-/m1/s1
InChIKeyFYONWDIYFMIDDE-JSFFLRCESA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate (CID 59910680) is [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is CC(=O)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CO)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
The InChIKey is FYONWDIYFMIDDE-JSFFLRCESA-N. The full InChI is InChI=1S/C15H26O3/c1-10(9-16)12-6-7-13-14(18-11(2)17)5-4-8-15(12,13)3/h10,12-14,16H,4-9H2,1-3H3/t10-,12-,13+,14+,15-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate?
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate has a molecular weight of 254.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate is sourced from PubChem (CID 59910680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).