[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate

C17H18O5S — CID 10936543

IUPAC[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H18O5S/c1-10-2-6-13(7-3-10)23(19,20)21-9-14-15-11-4-5-12(8-11)16(15)17(18)22-14/h2-7,11-12,14-16H,8-9H2,1H3/t11-,12+,14+,15+,16+/m0/s1
InChIKeyBOFNMARLXXFFBK-OVJXPFRRSA-N
MW334.39 g/mol
LogP2.06
Rot. Bonds4

About [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate

[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10936543) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID10936543
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H18O5S/c1-10-2-6-13(7-3-10)23(19,20)21-9-14-15-11-4-5-12(8-11)16(15)17(18)22-14/h2-7,11-12,14-16H,8-9H2,1H3/t11-,12+,14+,15+,16+/m0/s1
InChIKeyBOFNMARLXXFFBK-OVJXPFRRSA-N
XLogP2.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-(1-Oxo-2-oxaspiro[4,4]nonan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631350
2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
(3-Methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 13367843
(4-Methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 13680922
[(2S)-5-oxo-4,4-diphenyloxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850182
[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 132850186
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-methylbenzenesulfonate
CID 420288
methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 2802953
2,3-Butanediol, p-methylphenylsulfonate 1-(3-oxa-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one)carboxylate
CID 561729
2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 11078742
[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 11140627

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate (CID 10936543) is [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BOFNMARLXXFFBK-OVJXPFRRSA-N. The full InChI is InChI=1S/C17H18O5S/c1-10-2-6-13(7-3-10)23(19,20)21-9-14-15-11-4-5-12(8-11)16(15)17(18)22-14/h2-7,11-12,14-16H,8-9H2,1H3/t11-,12+,14+,15+,16+/m0/s1.
What are the key properties of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate?
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 334.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10936543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).