[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate

C16H18O6S — CID 10688388

IUPAC[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](O2)[C@H]2COC(=O)[C@H]23)cc1
InChIInChI=1S/C16H18O6S/c1-10-2-4-11(5-3-10)23(18,19)21-9-16-7-6-13(22-16)12-8-20-15(17)14(12)16/h2-5,12-14H,6-9H2,1H3/t12-,13-,14+,16-/m1/s1
InChIKeyABCUEUOMGITHIL-HGTKMLMNSA-N
MW338.38 g/mol
LogP1.42
Rot. Bonds4

About [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate

[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10688388) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID10688388
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](O2)[C@H]2COC(=O)[C@H]23)cc1
InChIInChI=1S/C16H18O6S/c1-10-2-4-11(5-3-10)23(18,19)21-9-16-7-6-13(22-16)12-8-20-15(17)14(12)16/h2-5,12-14H,6-9H2,1H3/t12-,13-,14+,16-/m1/s1
InChIKeyABCUEUOMGITHIL-HGTKMLMNSA-N
XLogP1.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
CID 10914715
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]methyl 4-methylbenzenesulfonate
CID 10936543
[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate
CID 23256135
Tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 139828953
methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate
CID 141041621
[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10760451
methyl (1S,5R,6R,7R,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-3-oxabicyclo[3.2.2]nonane-6-carboxylate
CID 10971666
[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
CID 10992135
methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate
CID 11122496
[(3aS,5S,7R,7aR)-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] 4-methylbenzenesulfonate
CID 12110998
(3-Oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-12-yl) 4-methylbenzenesulfonate
CID 12727245

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate (CID 10688388) is [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](O2)[C@H]2COC(=O)[C@H]23)cc1.
What is the InChIKey of [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ABCUEUOMGITHIL-HGTKMLMNSA-N. The full InChI is InChI=1S/C16H18O6S/c1-10-2-4-11(5-3-10)23(18,19)21-9-16-7-6-13(22-16)12-8-20-15(17)14(12)16/h2-5,12-14H,6-9H2,1H3/t12-,13-,14+,16-/m1/s1.
What are the key properties of [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 338.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).