methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate

C19H24O8S — CID 11122496

IUPACmethyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(=O)O[C@@H](C[C@H]2COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC
InChIInChI=1S/C19H24O8S/c1-11-4-6-13(7-5-11)28(22,23)26-10-12-8-15-18(24-2)17(19(21)25-3)14(12)9-16(20)27-15/h4-7,12,14-15,17-18H,8-10H2,1-3H3/t12-,14+,15-,17+,18+/m0/s1
InChIKeySXJFMTZSCJQRPI-HQLVEWEZSA-N
MW412.46 g/mol
LogP1.46
Rot. Bonds6

About methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate

methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 11122496) has the molecular formula C19H24O8S and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID11122496
Molecular FormulaC19H24O8S
Molecular Weight412.46 g/mol
Exact Mass412.12
IUPAC Namemethyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(=O)O[C@@H](C[C@H]2COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC
InChIInChI=1S/C19H24O8S/c1-11-4-6-13(7-5-11)28(22,23)26-10-12-8-15-18(24-2)17(19(21)25-3)14(12)9-16(20)27-15/h4-7,12,14-15,17-18H,8-10H2,1-3H3/t12-,14+,15-,17+,18+/m0/s1
InChIKeySXJFMTZSCJQRPI-HQLVEWEZSA-N
XLogP1.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate with MolForge

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Related Compounds

Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743663
cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 162411529
[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
CID 10914715
methyl (3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 88551635
[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10688388
[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10760451
[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
CID 10925793
methyl (1S,5R,6R,7R,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-3-oxabicyclo[3.2.2]nonane-6-carboxylate
CID 10971666
methyl (1R,2S,3S,5R,6R)-3-hydroxy-2-methoxy-5-[(4-methylphenyl)sulfonyloxymethyl]-6-(2-oxoethyl)cyclohexane-1-carboxylate
CID 10982568
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate (CID 11122496) is methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate is COC(=O)[C@@H]1[C@@H]2CC(=O)O[C@@H](C[C@H]2COS(=O)(=O)c2ccc(C)cc2)[C@H]1OC.
What is the InChIKey of methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is SXJFMTZSCJQRPI-HQLVEWEZSA-N. The full InChI is InChI=1S/C19H24O8S/c1-11-4-6-13(7-5-11)28(22,23)26-10-12-8-15-18(24-2)17(19(21)25-3)14(12)9-16(20)27-15/h4-7,12,14-15,17-18H,8-10H2,1-3H3/t12-,14+,15-,17+,18+/m0/s1.
What are the key properties of methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate?
methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 11122496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).