[(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate

C19H20O4S — CID 10882482

IUPAC[(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)O[C@@]23c2ccccc2)cc1
InChIInChI=1S/C19H20O4S/c1-14-8-10-16(11-9-14)24(20,21)22-17-12-13-18(2)19(17,23-18)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyWLGYNAYSVHYOLJ-OTWHNJEPSA-N
MW344.43 g/mol
LogP3.55
Rot. Bonds4

About [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate

[(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10882482) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
PubChem CID10882482
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name[(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)O[C@@]23c2ccccc2)cc1
InChIInChI=1S/C19H20O4S/c1-14-8-10-16(11-9-14)24(20,21)22-17-12-13-18(2)19(17,23-18)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyWLGYNAYSVHYOLJ-OTWHNJEPSA-N
XLogP3.55
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate (CID 10882482) is [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)O[C@@]23c2ccccc2)cc1.
What is the InChIKey of [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WLGYNAYSVHYOLJ-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H20O4S/c1-14-8-10-16(11-9-14)24(20,21)22-17-12-13-18(2)19(17,23-18)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
[(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 344.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10882482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).