[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate

C19H28O6 — CID 15408817

IUPAC[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C[C@@H]3OC(=O)C(C)C3[C@H](OC(C)=O)[C@H]2[C@H]1C
InChIInChI=1S/C19H28O6/c1-9-13(23-11(3)20)6-7-19(5)8-14-15(10(2)18(22)25-14)17(16(9)19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10?,13-,14-,15?,16+,17-,19+/m0/s1
InChIKeyFNUMSLXJRKMIGG-GORMZYSZSA-N
MW352.43 g/mol
LogP2.48
Rot. Bonds2

About [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate

[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 15408817) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID15408817
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C[C@@H]3OC(=O)C(C)C3[C@H](OC(C)=O)[C@H]2[C@H]1C
InChIInChI=1S/C19H28O6/c1-9-13(23-11(3)20)6-7-19(5)8-14-15(10(2)18(22)25-14)17(16(9)19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10?,13-,14-,15?,16+,17-,19+/m0/s1
InChIKeyFNUMSLXJRKMIGG-GORMZYSZSA-N
XLogP2.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-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 [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 15408817) is [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C[C@@H]3OC(=O)C(C)C3[C@H](OC(C)=O)[C@H]2[C@H]1C.
What is the InChIKey of [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is FNUMSLXJRKMIGG-GORMZYSZSA-N. The full InChI is InChI=1S/C19H28O6/c1-9-13(23-11(3)20)6-7-19(5)8-14-15(10(2)18(22)25-14)17(16(9)19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10?,13-,14-,15?,16+,17-,19+/m0/s1.
What are the key properties of [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 352.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 15408817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).