[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate

C17H20O6S — CID 10760451

IUPAC[(1R,2R,6R,7S)-6-methyl-5-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@]2(C)C(=O)OC[C@H]32)cc1
InChIInChI=1S/C17H20O6S/c1-11-3-5-12(6-4-11)24(19,20)22-10-17-8-7-14(23-17)16(2)13(17)9-21-15(16)18/h3-6,13-14H,7-10H2,1-2H3/t13-,14-,16+,17-/m0/s1
InChIKeyRPSPGNMABBYMJW-DIECFANBSA-N
MW352.41 g/mol
LogP1.81
Rot. Bonds4

About [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate

[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10760451) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID10760451
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name[(1R,2R,6R,7S)-6-methyl-5-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@]2(C)C(=O)OC[C@H]32)cc1
InChIInChI=1S/C17H20O6S/c1-11-3-5-12(6-4-11)24(19,20)22-10-17-8-7-14(23-17)16(2)13(17)9-21-15(16)18/h3-6,13-14H,7-10H2,1-2H3/t13-,14-,16+,17-/m0/s1
InChIKeyRPSPGNMABBYMJW-DIECFANBSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

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
Tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 139828953
[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10688388
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
[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
CID 11005372
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,7R,7aR)-5,5-dimethyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-7-yl] 4-methylbenzenesulfonate
CID 12110996
[(3aS,7R,7aR)-3a,5,5-trimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-7-yl] 4-methylbenzenesulfonate
CID 12110997
[(1S,2R,6R,7R)-2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 21638105
methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 25033696

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate (CID 10760451) is [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,6R,7S)-6-methyl-5-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@]2(C)C(=O)OC[C@H]32)cc1.
What is the InChIKey of [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RPSPGNMABBYMJW-DIECFANBSA-N. The full InChI is InChI=1S/C17H20O6S/c1-11-3-5-12(6-4-11)24(19,20)22-10-17-8-7-14(23-17)16(2)13(17)9-21-15(16)18/h3-6,13-14H,7-10H2,1-2H3/t13-,14-,16+,17-/m0/s1.
What are the key properties of [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate?
[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 352.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10760451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).