(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one

C18H28OS — CID 101150541

IUPAC(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one
SMILESC[C@]12CCCSC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H28OS/c1-17-10-8-14-12(13(17)5-6-15(17)19)4-7-16-18(14,2)9-3-11-20-16/h12-14,16H,3-11H2,1-2H3/t12-,13-,14-,16?,17-,18+/m0/s1
InChIKeyVSWVMAHIAPGDMH-RMQPPWHISA-N
MW292.49 g/mol
LogP4.69
Rot. Bonds

About (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one

(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one (PubChem CID 101150541) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one
PubChem CID101150541
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one
SMILESC[C@]12CCCSC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H28OS/c1-17-10-8-14-12(13(17)5-6-15(17)19)4-7-16-18(14,2)9-3-11-20-16/h12-14,16H,3-11H2,1-2H3/t12-,13-,14-,16?,17-,18+/m0/s1
InChIKeyVSWVMAHIAPGDMH-RMQPPWHISA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one with MolForge

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Related Compounds

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CID 7060918
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356600
(3aS,3bR,5aS,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356576
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one (CID 101150541) is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one is C[C@]12CCCSC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one?
The InChIKey is VSWVMAHIAPGDMH-RMQPPWHISA-N. The full InChI is InChI=1S/C18H28OS/c1-17-10-8-14-12(13(17)5-6-15(17)19)4-7-16-18(14,2)9-3-11-20-16/h12-14,16H,3-11H2,1-2H3/t12-,13-,14-,16?,17-,18+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one?
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one has a molecular weight of 292.49 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one is sourced from PubChem (CID 101150541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).