[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

C17H22O4S — CID 51350595

IUPAC[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@]3(O)C=CCC[C@]23C)cc1
InChIInChI=1S/C17H22O4S/c1-13-5-7-14(8-6-13)22(19,20)21-15-9-12-17(18)11-4-3-10-16(15,17)2/h4-8,11,15,18H,3,9-10,12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyVNFHHLUPTZDKOL-GVDBMIGSSA-N
MW322.43 g/mol
LogP2.95
Rot. Bonds3

About [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate (PubChem CID 51350595) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
PubChem CID51350595
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@]3(O)C=CCC[C@]23C)cc1
InChIInChI=1S/C17H22O4S/c1-13-5-7-14(8-6-13)22(19,20)21-15-9-12-17(18)11-4-3-10-16(15,17)2/h4-8,11,15,18H,3,9-10,12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyVNFHHLUPTZDKOL-GVDBMIGSSA-N
XLogP2.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 10545821
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
[(3S,4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate
CID 102250718
[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate
CID 10894861
[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate
CID 134865830
[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10936684
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate (CID 51350595) is [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@]3(O)C=CCC[C@]23C)cc1.
What is the InChIKey of [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The InChIKey is VNFHHLUPTZDKOL-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H22O4S/c1-13-5-7-14(8-6-13)22(19,20)21-15-9-12-17(18)11-4-3-10-16(15,17)2/h4-8,11,15,18H,3,9-10,12H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate has a molecular weight of 322.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 51350595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).