[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate

C17H22O4S — CID 139187850

IUPAC[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C17H22O4S/c1-12-5-7-13(8-6-12)22(19,20)21-15-4-3-11-17(2)14(15)9-10-16(17)18/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyLDVDLZLAJQDUQN-UXLLHSPISA-N
MW322.43 g/mol
LogP3.24
Rot. Bonds3

About [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate

[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate (PubChem CID 139187850) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate
PubChem CID139187850
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C17H22O4S/c1-12-5-7-13(8-6-12)22(19,20)21-15-4-3-11-17(2)14(15)9-10-16(17)18/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyLDVDLZLAJQDUQN-UXLLHSPISA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Androsterone tosylate
CID 14056196
[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 14056197
[(2aS,4aR,5R,8aR)-1-fluoro-2,2,2a,4a-tetramethyl-8-oxo-1,3,4,5,6,7-hexahydrocyclobuta[i]inden-5-yl] 4-methylbenzenesulfonate
CID 177852037
[(3S,8R,9S,10S,12S,13S,14S)-12-fluoro-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 177852043
[(1S,3aR,5S,6R,7aS)-6-acetyl-1-(2-fluoropropan-2-yl)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl] 4-methylbenzenesulfonate
CID 177852048
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate
CID 2825501
3-hydroxypregnan-20-one, Derivative of
CID 11944635
3beta-Tosyloxyandrost-5-ene-17-one
CID 13251127
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 53886850
Androst-5-en-3-ol-17-one tosylate
CID 88036765
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-methylbenzenesulfonate
CID 262919
[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-methylbenzenesulfonate
CID 223252

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate (CID 139187850) is [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@]3(C)C(=O)CC[C@@H]23)cc1.
What is the InChIKey of [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate?
The InChIKey is LDVDLZLAJQDUQN-UXLLHSPISA-N. The full InChI is InChI=1S/C17H22O4S/c1-12-5-7-13(8-6-12)22(19,20)21-15-4-3-11-17(2)14(15)9-10-16(17)18/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+,17-/m0/s1.
What are the key properties of [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate?
[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate has a molecular weight of 322.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139187850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).