[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate

C15H18O4S — CID 23270924

IUPAC[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C[C@H]4CO[C@@H]2[C@H]4C3)cc1
InChIInChI=1S/C15H18O4S/c1-9-2-4-12(5-3-9)20(16,17)19-14-10-6-11-8-18-15(14)13(11)7-10/h2-5,10-11,13-15H,6-8H2,1H3/t10-,11-,13-,14+,15+/m0/s1
InChIKeyAMXMXNONOMXQKB-XSXPHNMFSA-N
MW294.37 g/mol
LogP2.12
Rot. Bonds3

About [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate

[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate (PubChem CID 23270924) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
PubChem CID23270924
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C[C@H]4CO[C@@H]2[C@H]4C3)cc1
InChIInChI=1S/C15H18O4S/c1-9-2-4-12(5-3-9)20(16,17)19-14-10-6-11-8-18-15(14)13(11)7-10/h2-5,10-11,13-15H,6-8H2,1H3/t10-,11-,13-,14+,15+/m0/s1
InChIKeyAMXMXNONOMXQKB-XSXPHNMFSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Oxatricyclo[4.3.1.03,7]decan-2-yl 4-methylbenzenesulfonate
CID 275584
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-methylbenzenesulfonate
CID 420288
Bicyclo[2.2.1]heptane-2-methanol, 6,6-ethylenedioxy-, p-toluenesulfonate
CID 607934
[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012298
[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 122417920
[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 10380705
[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11724822
[(1S,2S,4S,6R)-6-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 21765261
[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
CID 23270317
[(1R,2S,3S,6S,8S,9S,10S)-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 25078509
[(1R,2R,3S,6R,7S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
CID 92249371
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
CID 92249372

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate (CID 23270924) is [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C[C@H]4CO[C@@H]2[C@H]4C3)cc1.
What is the InChIKey of [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is AMXMXNONOMXQKB-XSXPHNMFSA-N. The full InChI is InChI=1S/C15H18O4S/c1-9-2-4-12(5-3-9)20(16,17)19-14-10-6-11-8-18-15(14)13(11)7-10/h2-5,10-11,13-15H,6-8H2,1H3/t10-,11-,13-,14+,15+/m0/s1.
What are the key properties of [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
[(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 294.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,6R,7S)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23270924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).