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

C16H18O6S — CID 70680754

IUPAC[(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC23CCC(O2)[C@]2(C)C(=O)OC[C@H]32)cc1
InChIInChI=1S/C16H18O6S/c1-10-3-5-11(6-4-10)23(18,19)22-16-8-7-13(21-16)15(2)12(16)9-20-14(15)17/h3-6,12-13H,7-9H2,1-2H3/t12-,13?,15+,16?/m0/s1
InChIKeyBTMUOFJUWUVDEI-UPNFEZNFSA-N
MW338.38 g/mol
LogP1.77
Rot. Bonds3

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

[(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate (PubChem CID 70680754) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate
PubChem CID70680754
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name[(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC23CCC(O2)[C@]2(C)C(=O)OC[C@H]32)cc1
InChIInChI=1S/C16H18O6S/c1-10-3-5-11(6-4-10)23(18,19)22-16-8-7-13(21-16)15(2)12(16)9-20-14(15)17/h3-6,12-13H,7-9H2,1-2H3/t12-,13?,15+,16?/m0/s1
InChIKeyBTMUOFJUWUVDEI-UPNFEZNFSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
7-[(1R,2R,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491698
7-[(1R,2R,3S,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491699
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
3-[2-[[(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 88428817
(Z)-7-[(1R,2R,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88452544
(Z)-7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88651001
(Z)-7-[(1R,2R,3S,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88677327
2-(3-Oxo-2-oxaspiro[4.5]decan-1yl)ethyl 4-methylbenzenesulfonate
CID 117631853
3-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)propyl 4-methylbenzenesulfonate
CID 117632455
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate (CID 70680754) is [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC23CCC(O2)[C@]2(C)C(=O)OC[C@H]32)cc1.
What is the InChIKey of [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate?
The InChIKey is BTMUOFJUWUVDEI-UPNFEZNFSA-N. The full InChI is InChI=1S/C16H18O6S/c1-10-3-5-11(6-4-10)23(18,19)22-16-8-7-13(21-16)15(2)12(16)9-20-14(15)17/h3-6,12-13H,7-9H2,1-2H3/t12-,13?,15+,16?/m0/s1.
What are the key properties of [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate?
[(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate has a molecular weight of 338.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 70680754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).