(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one

C20H30O3 — CID 54004595

IUPAC(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O3/c1-12(21)15-6-7-16-14-5-4-13-10-18(22)23-11-20(13,3)17(14)8-9-19(15,16)2/h13-17H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,19+,20-/m0/s1
InChIKeyKNYNRUYCHIFOSY-LVCZANNASA-N
MW318.46 g/mol
LogP4.00
Rot. Bonds1

About (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one

(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one (PubChem CID 54004595) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
PubChem CID54004595
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O3/c1-12(21)15-6-7-16-14-5-4-13-10-18(22)23-11-20(13,3)17(14)8-9-19(15,16)2/h13-17H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,19+,20-/m0/s1
InChIKeyKNYNRUYCHIFOSY-LVCZANNASA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one with MolForge

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Related Compounds

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CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 76969708
(3S,5S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 123237502
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328
1-[(5R,8S,9S,10S,13S,14S,17S)-1,2-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 154085855
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
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1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
The IUPAC name of (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one (CID 54004595) is (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one.
What is the SMILES notation for (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
The canonical SMILES for (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
The InChIKey is KNYNRUYCHIFOSY-LVCZANNASA-N. The full InChI is InChI=1S/C20H30O3/c1-12(21)15-6-7-16-14-5-4-13-10-18(22)23-11-20(13,3)17(14)8-9-19(15,16)2/h13-17H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,19+,20-/m0/s1.
What are the key properties of (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one?
(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one has a molecular weight of 318.46 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one is sourced from PubChem (CID 54004595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).