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

C17H28O4 — CID 162945466

IUPAC[(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]1C(C)=O)[C@H](C(C)C)CC[C@@]2(C)O
InChIInChI=1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13+,14+,15-,16-,17+/m0/s1
InChIKeyYNNDVHBDEXCUNO-QEOLJSOUSA-N
MW296.41 g/mol
LogP2.58
Rot. Bonds3

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

[(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate (PubChem CID 162945466) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate
PubChem CID162945466
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]1C(C)=O)[C@H](C(C)C)CC[C@@]2(C)O
InChIInChI=1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13+,14+,15-,16-,17+/m0/s1
InChIKeyYNNDVHBDEXCUNO-QEOLJSOUSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-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 [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate?
The IUPAC name of [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate (CID 162945466) is [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate.
What is the SMILES notation for [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate?
The canonical SMILES for [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]1C(C)=O)[C@H](C(C)C)CC[C@@]2(C)O.
What is the InChIKey of [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate?
The InChIKey is YNNDVHBDEXCUNO-QEOLJSOUSA-N. The full InChI is InChI=1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13+,14+,15-,16-,17+/m0/s1.
What are the key properties of [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate?
[(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate is sourced from PubChem (CID 162945466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).