[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate

C15H18O4S — CID 122494727

IUPAC[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C(C)[C@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C15H18O4S/c1-10-3-5-12(6-4-10)20(16,17)18-9-13-11(2)14-7-8-15(13)19-14/h3-8,11,13-15H,9H2,1-2H3/t11?,13-,14-,15+/m1/s1
InChIKeyJLYJHXKAWOGCPF-WKOCEIDGSA-N
MW294.37 g/mol
LogP2.29
Rot. Bonds4

About [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate

[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 122494727) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID122494727
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C(C)[C@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C15H18O4S/c1-10-3-5-12(6-4-10)20(16,17)18-9-13-11(2)14-7-8-15(13)19-14/h3-8,11,13-15H,9H2,1-2H3/t11?,13-,14-,15+/m1/s1
InChIKeyJLYJHXKAWOGCPF-WKOCEIDGSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
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,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(1R,4R,5R,6R,7S,8S,9S,10R)-6-[(4-methylphenyl)sulfonyloxymethyl]-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-enyl]methyl 4-methylbenzenesulfonate
CID 98557760
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 98156354
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate (CID 122494727) is [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C(C)[C@H]3C=C[C@@H]2O3)cc1.
What is the InChIKey of [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JLYJHXKAWOGCPF-WKOCEIDGSA-N. The full InChI is InChI=1S/C15H18O4S/c1-10-3-5-12(6-4-10)20(16,17)18-9-13-11(2)14-7-8-15(13)19-14/h3-8,11,13-15H,9H2,1-2H3/t11?,13-,14-,15+/m1/s1.
What are the key properties of [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate?
[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 294.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122494727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).