[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

C21H32O4S — CID 88901434

IUPAC[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCO[C@H]1CCC[C@]2(C)C([C@H](C)COS(=O)(=O)c3ccc(C)cc3)CCC12
InChIInChI=1S/C21H32O4S/c1-15-7-9-17(10-8-15)26(22,23)25-14-16(2)18-11-12-19-20(24-4)6-5-13-21(18,19)3/h7-10,16,18-20H,5-6,11-14H2,1-4H3/t16-,18?,19?,20+,21-/m1/s1
InChIKeyQTJIUYUBHZCYDT-SREGSLNRSA-N
MW380.55 g/mol
LogP4.57
Rot. Bonds6

About [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 88901434) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID88901434
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCO[C@H]1CCC[C@]2(C)C([C@H](C)COS(=O)(=O)c3ccc(C)cc3)CCC12
InChIInChI=1S/C21H32O4S/c1-15-7-9-17(10-8-15)26(22,23)25-14-16(2)18-11-12-19-20(24-4)6-5-13-21(18,19)3/h7-10,16,18-20H,5-6,11-14H2,1-4H3/t16-,18?,19?,20+,21-/m1/s1
InChIKeyQTJIUYUBHZCYDT-SREGSLNRSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 90735496
[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
CID 162761261
[(2R)-2-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 86752122
[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 101036384
[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
CID 102165485
[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate
CID 153496299
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl 4-methylbenzenesulfonate
CID 168664875
[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
CID 91580953
[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 123189339
[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12790113
6-[(7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935598

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (CID 88901434) is [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is CO[C@H]1CCC[C@]2(C)C([C@H](C)COS(=O)(=O)c3ccc(C)cc3)CCC12.
What is the InChIKey of [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is QTJIUYUBHZCYDT-SREGSLNRSA-N. The full InChI is InChI=1S/C21H32O4S/c1-15-7-9-17(10-8-15)26(22,23)25-14-16(2)18-11-12-19-20(24-4)6-5-13-21(18,19)3/h7-10,16,18-20H,5-6,11-14H2,1-4H3/t16-,18?,19?,20+,21-/m1/s1.
What are the key properties of [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 380.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88901434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).