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

C19H20O4S — CID 101274538

IUPAC[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(c4ccccc4)O[C@]23C)cc1
InChIInChI=1S/C19H20O4S/c1-14-8-10-16(11-9-14)24(20,21)22-17-12-13-19(18(17,2)23-19)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyJROSBCIOZWAVPE-GUDVDZBRSA-N
MW344.43 g/mol
LogP3.55
Rot. Bonds4

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

[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate (PubChem CID 101274538) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
PubChem CID101274538
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(c4ccccc4)O[C@]23C)cc1
InChIInChI=1S/C19H20O4S/c1-14-8-10-16(11-9-14)24(20,21)22-17-12-13-19(18(17,2)23-19)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyJROSBCIOZWAVPE-GUDVDZBRSA-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'}

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

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Related Compounds

[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1S,2S,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10936684
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(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
[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 51350595
[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 10545821
[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate
CID 139040056
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate (CID 101274538) is [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(c4ccccc4)O[C@]23C)cc1.
What is the InChIKey of [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is JROSBCIOZWAVPE-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H20O4S/c1-14-8-10-16(11-9-14)24(20,21)22-17-12-13-19(18(17,2)23-19)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate?
[(1R,2R,5R)-1-methyl-5-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 [(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101274538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).