[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate

C19H26O4S — CID 10545821

IUPAC[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@](C)(O)[C@H]3C=CCC[C@]23C)cc1
InChIInChI=1S/C19H26O4S/c1-14-7-9-15(10-8-14)24(21,22)23-17-11-13-19(3,20)16-6-4-5-12-18(16,17)2/h4,6-10,16-17,20H,5,11-13H2,1-3H3/t16-,17-,18-,19+/m0/s1
InChIKeyGVXFFFYBPZOADN-CADBVGFASA-N
MW350.48 g/mol
LogP3.59
Rot. Bonds3

About [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate

[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate (PubChem CID 10545821) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
PubChem CID10545821
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@](C)(O)[C@H]3C=CCC[C@]23C)cc1
InChIInChI=1S/C19H26O4S/c1-14-7-9-15(10-8-14)24(21,22)23-17-11-13-19(3,20)16-6-4-5-12-18(16,17)2/h4,6-10,16-17,20H,5,11-13H2,1-3H3/t16-,17-,18-,19+/m0/s1
InChIKeyGVXFFFYBPZOADN-CADBVGFASA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.59
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'}

Analyze [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 51350595
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
[(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
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[(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
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
[(1S,2Z,6Z)-2-bromocyclonona-2,6-dien-1-yl] 4-methylbenzenesulfonate
CID 134865830

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate (CID 10545821) is [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@](C)(O)[C@H]3C=CCC[C@]23C)cc1.
What is the InChIKey of [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is GVXFFFYBPZOADN-CADBVGFASA-N. The full InChI is InChI=1S/C19H26O4S/c1-14-7-9-15(10-8-14)24(21,22)23-17-11-13-19(3,20)16-6-4-5-12-18(16,17)2/h4,6-10,16-17,20H,5,11-13H2,1-3H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 350.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10545821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).