methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate

C22H32O6 — CID 101072191

IUPACmethyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OC(C)=O)CC2=O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H32O6/c1-13(23)28-14-7-9-22(3,19(25)11-14)17-8-10-21(2)16(5-6-18(21)24)15(17)12-20(26)27-4/h14-17H,5-12H2,1-4H3/t14-,15-,16-,17-,21-,22+/m0/s1
InChIKeyYSEZYJTYJJSSAM-RVKBEAOISA-N
MW392.49 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate

methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate (PubChem CID 101072191) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate
PubChem CID101072191
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OC(C)=O)CC2=O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H32O6/c1-13(23)28-14-7-9-22(3,19(25)11-14)17-8-10-21(2)16(5-6-18(21)24)15(17)12-20(26)27-4/h14-17H,5-12H2,1-4H3/t14-,15-,16-,17-,21-,22+/m0/s1
InChIKeyYSEZYJTYJJSSAM-RVKBEAOISA-N
XLogP3.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-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 methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate (CID 101072191) is methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate is COC(=O)C[C@@H]1[C@@H]([C@@]2(C)CC[C@H](OC(C)=O)CC2=O)CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate?
The InChIKey is YSEZYJTYJJSSAM-RVKBEAOISA-N. The full InChI is InChI=1S/C22H32O6/c1-13(23)28-14-7-9-22(3,19(25)11-14)17-8-10-21(2)16(5-6-18(21)24)15(17)12-20(26)27-4/h14-17H,5-12H2,1-4H3/t14-,15-,16-,17-,21-,22+/m0/s1.
What are the key properties of methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate?
methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate has a molecular weight of 392.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4R,5S,7aS)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetate is sourced from PubChem (CID 101072191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).