[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate

C15H16O5S — CID 23270317

IUPAC[(1S,2S,3S,6S,7R)-5-oxo-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]4[C@@H]2OC(=O)[C@H]4C3)cc1
InChIInChI=1S/C15H16O5S/c1-8-2-4-10(5-3-8)21(17,18)20-13-9-6-11-12(7-9)15(16)19-14(11)13/h2-5,9,11-14H,6-7H2,1H3/t9-,11+,12-,13-,14-/m0/s1
InChIKeyLOLNOBBQLBFAFD-SWTDPAGASA-N
MW308.36 g/mol
LogP1.65
Rot. Bonds3

About [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate

[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate (PubChem CID 23270317) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate
PubChem CID23270317
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name[(1S,2S,3S,6S,7R)-5-oxo-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]4[C@@H]2OC(=O)[C@H]4C3)cc1
InChIInChI=1S/C15H16O5S/c1-8-2-4-10(5-3-8)21(17,18)20-13-9-6-11-12(7-9)15(16)19-14(11)13/h2-5,9,11-14H,6-7H2,1H3/t9-,11+,12-,13-,14-/m0/s1
InChIKeyLOLNOBBQLBFAFD-SWTDPAGASA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate (CID 23270317) is [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3S,6S,7R)-5-oxo-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]4[C@@H]2OC(=O)[C@H]4C3)cc1.
What is the InChIKey of [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is LOLNOBBQLBFAFD-SWTDPAGASA-N. The full InChI is InChI=1S/C15H16O5S/c1-8-2-4-10(5-3-8)21(17,18)20-13-9-6-11-12(7-9)15(16)19-14(11)13/h2-5,9,11-14H,6-7H2,1H3/t9-,11+,12-,13-,14-/m0/s1.
What are the key properties of [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate?
[(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 308.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,6S,7R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23270317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).