(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one

C21H25NO2S — CID 68792881

IUPAC(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one
SMILESC[C@]12CCC(=O)OC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncs3)=CC[C@@H]12
InChIInChI=1S/C21H25NO2S/c1-20-9-7-15-13(3-6-18-21(15,2)10-8-19(23)24-18)14(20)4-5-16(20)17-11-22-12-25-17/h5-6,11-15H,3-4,7-10H2,1-2H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyLXPGTOYVJQHBGB-DZFIUHNSSA-N
MW355.50 g/mol
LogP5.21
Rot. Bonds1

About (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one

(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one (PubChem CID 68792881) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one
PubChem CID68792881
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one
SMILESC[C@]12CCC(=O)OC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncs3)=CC[C@@H]12
InChIInChI=1S/C21H25NO2S/c1-20-9-7-15-13(3-6-18-21(15,2)10-8-19(23)24-18)14(20)4-5-16(20)17-11-22-12-25-17/h5-6,11-15H,3-4,7-10H2,1-2H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyLXPGTOYVJQHBGB-DZFIUHNSSA-N
XLogP5.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one with MolForge

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Related Compounds

[(1E)-1-[(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]chromen-1-ylidene]ethyl] acetate
CID 134970663
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-thiophen-2-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 54089575
[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
CID 71313901
(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-1-pyridin-3-yl-3,3a,3b,4,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 46205268
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205920
(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205598
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
(3aS,3bS,9aR,9bS,11aS)-1-(2-aminopyrimidin-5-yl)-6,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68793245
(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46206594
(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 156597956
3-(4,4,10,13-tetramethyl-3-nitroso-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl)pyridine
CID 123259293

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one (CID 68792881) is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one is C[C@]12CCC(=O)OC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncs3)=CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one?
The InChIKey is LXPGTOYVJQHBGB-DZFIUHNSSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-20-9-7-15-13(3-6-18-21(15,2)10-8-19(23)24-18)14(20)4-5-16(20)17-11-22-12-25-17/h5-6,11-15H,3-4,7-10H2,1-2H3/t13-,14-,15-,20-,21+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one?
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one has a molecular weight of 355.50 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1,3-thiazol-5-yl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]chromen-7-one is sourced from PubChem (CID 68792881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).