[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate

C17H28O3 — CID 11277482

IUPAC[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(C)CC[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C17H28O3/c1-12(18)20-11-14(19)17(5)10-7-13-15(2,3)8-6-9-16(13,17)4/h13H,6-11H2,1-5H3/t13-,16-,17-/m0/s1
InChIKeyLAIZPIZRUDATMB-JQFCIGGWSA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds3

About [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate

[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate (PubChem CID 11277482) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate
PubChem CID11277482
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(C)CC[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C17H28O3/c1-12(18)20-11-14(19)17(5)10-7-13-15(2,3)8-6-9-16(13,17)4/h13H,6-11H2,1-5H3/t13-,16-,17-/m0/s1
InChIKeyLAIZPIZRUDATMB-JQFCIGGWSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 52941532
[(1R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid methyl ester
CID 44371035
[(1R,2R,3aR,7aR)-1-formyl-3a,7,7,7a-tetramethyl-1,2,3,4,5,6-hexahydroinden-2-yl]methyl acetate
CID 101048228
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
(1-Oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
CID 66603946
Acetoxy-20-ketopregnane
CID 129779951
[2-[(5R,8R,9S,10S,12S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355226
[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355227
[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355345
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355346
[2-[(5R,6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355467
[2-[(5S,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355474

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate (CID 11277482) is [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(C)CC[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate?
The InChIKey is LAIZPIZRUDATMB-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(18)20-11-14(19)17(5)10-7-13-15(2,3)8-6-9-16(13,17)4/h13H,6-11H2,1-5H3/t13-,16-,17-/m0/s1.
What are the key properties of [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate?
[2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 11277482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).