[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate

C22H28O5 — CID 14999828

IUPAC[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O5/c1-13(23)22(27-14(2)24)10-8-18-16-6-5-15-11-19(25)26-12-20(15,3)17(16)7-9-21(18,22)4/h5-6,11,16-18H,7-10,12H2,1-4H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKeyOFMYWXWUGSWUQF-LHZXLZLDSA-N
MW372.46 g/mol
LogP3.38
Rot. Bonds2

About [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate

[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate (PubChem CID 14999828) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
PubChem CID14999828
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O5/c1-13(23)22(27-14(2)24)10-8-18-16-6-5-15-11-19(25)26-12-20(15,3)17(16)7-9-21(18,22)4/h5-6,11,16-18H,7-10,12H2,1-4H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKeyOFMYWXWUGSWUQF-LHZXLZLDSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate with MolForge

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Related Compounds

[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 24986179
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91275817
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22798397
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68845161
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295673

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate?
The IUPAC name of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate (CID 14999828) is [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate?
The canonical SMILES for [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate?
The InChIKey is OFMYWXWUGSWUQF-LHZXLZLDSA-N. The full InChI is InChI=1S/C22H28O5/c1-13(23)22(27-14(2)24)10-8-18-16-6-5-15-11-19(25)26-12-20(15,3)17(16)7-9-21(18,22)4/h5-6,11,16-18H,7-10,12H2,1-4H3/t16-,17+,18+,20+,21+,22+/m1/s1.
What are the key properties of [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate?
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate is sourced from PubChem (CID 14999828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).