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

C21H32O4S — CID 162761261

IUPAC[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)[C@H]2CCC3[C@@H](O)CCC[C@@]32C)cc1
InChIInChI=1S/C21H32O4S/c1-15-6-8-17(9-7-15)26(23,24)25-14-12-16(2)18-10-11-19-20(22)5-4-13-21(18,19)3/h6-9,16,18-20,22H,4-5,10-14H2,1-3H3/t16-,18-,19?,20+,21-/m1/s1
InChIKeyRDDLTHKITQGIIA-BKKMZRRASA-N
MW380.55 g/mol
LogP4.30
Rot. Bonds6

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

[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate (PubChem CID 162761261) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
PubChem CID162761261
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](C)[C@H]2CCC3[C@@H](O)CCC[C@@]32C)cc1
InChIInChI=1S/C21H32O4S/c1-15-6-8-17(9-7-15)26(23,24)25-14-12-16(2)18-10-11-19-20(22)5-4-13-21(18,19)3/h6-9,16,18-20,22H,4-5,10-14H2,1-3H3/t16-,18-,19?,20+,21-/m1/s1
InChIKeyRDDLTHKITQGIIA-BKKMZRRASA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(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
[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 88901434
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
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(4-methylphenyl)sulfonyloxybutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169103260
[(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,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11969950
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 22210462
[(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
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 58752705
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(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) is [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](C)[C@H]2CCC3[C@@H](O)CCC[C@@]32C)cc1.
What is the InChIKey of [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate?
The InChIKey is RDDLTHKITQGIIA-BKKMZRRASA-N. The full InChI is InChI=1S/C21H32O4S/c1-15-6-8-17(9-7-15)26(23,24)25-14-12-16(2)18-10-11-19-20(22)5-4-13-21(18,19)3/h6-9,16,18-20,22H,4-5,10-14H2,1-3H3/t16-,18-,19?,20+,21-/m1/s1.
What are the key properties of [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate?
[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate has a molecular weight of 380.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162761261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).