(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one

C18H22O2S — CID 100903432

IUPAC(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one
SMILESCOc1ccc2c(c1)SC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H22O2S/c1-18-8-7-12-13-4-3-11(20-2)9-16(13)21-10-14(12)15(18)5-6-17(18)19/h3-4,9,12,14-15H,5-8,10H2,1-2H3/t12-,14-,15+,18+/m1/s1
InChIKeyRIICMZORHHQOBQ-TXPWEPMLSA-N
MW302.44 g/mol
LogP4.28
Rot. Bonds1

About (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one

(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one (PubChem CID 100903432) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one.

Molecular Properties

Compound Name(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one
PubChem CID100903432
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one
SMILESCOc1ccc2c(c1)SC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C18H22O2S/c1-18-8-7-12-13-4-3-11(20-2)9-16(13)21-10-14(12)15(18)5-6-17(18)19/h3-4,9,12,14-15H,5-8,10H2,1-2H3/t12-,14-,15+,18+/m1/s1
InChIKeyRIICMZORHHQOBQ-TXPWEPMLSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one with MolForge

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Related Compounds

(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
cyclobutane;1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613455
(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
CID 177462157
6-methoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 631010
1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;prop-1-ene
CID 70613204
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 177452506
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142627734

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one?
The IUPAC name of (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one (CID 100903432) is (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one.
What is the SMILES notation for (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one?
The canonical SMILES for (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one is COc1ccc2c(c1)SC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one?
The InChIKey is RIICMZORHHQOBQ-TXPWEPMLSA-N. The full InChI is InChI=1S/C18H22O2S/c1-18-8-7-12-13-4-3-11(20-2)9-16(13)21-10-14(12)15(18)5-6-17(18)19/h3-4,9,12,14-15H,5-8,10H2,1-2H3/t12-,14-,15+,18+/m1/s1.
What are the key properties of (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one?
(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one has a molecular weight of 302.44 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one is sourced from PubChem (CID 100903432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).