[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate

C18H26O6S — CID 58419243

IUPAC[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
SMILESCC[C@H]1OC(OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H26O6S/c1-6-16-12(3)13(4)17(18(23-16)22-14(5)19)24-25(20,21)15-9-7-11(2)8-10-15/h7-10,12-13,16-18H,6H2,1-5H3/t12-,13-,16+,17+,18?/m0/s1
InChIKeyDVKCFEBKDMNVMZ-PUCQRQGNSA-N
MW370.47 g/mol
LogP3.04
Rot. Bonds5

About [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate

[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate (PubChem CID 58419243) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
PubChem CID58419243
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
SMILESCC[C@H]1OC(OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H26O6S/c1-6-16-12(3)13(4)17(18(23-16)22-14(5)19)24-25(20,21)15-9-7-11(2)8-10-15/h7-10,12-13,16-18H,6H2,1-5H3/t12-,13-,16+,17+,18?/m0/s1
InChIKeyDVKCFEBKDMNVMZ-PUCQRQGNSA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 58419244
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,3S,4S,5S)-5-methyl-3-(4-methylphenyl)sulfonyloxy-4-prop-1-en-2-yloxyoxolan-2-yl]methyl acetate
CID 58503410
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate
CID 118155691
3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol
CID 161197861
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate (CID 58419243) is [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate is CC[C@H]1OC(OC(C)=O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate?
The InChIKey is DVKCFEBKDMNVMZ-PUCQRQGNSA-N. The full InChI is InChI=1S/C18H26O6S/c1-6-16-12(3)13(4)17(18(23-16)22-14(5)19)24-25(20,21)15-9-7-11(2)8-10-15/h7-10,12-13,16-18H,6H2,1-5H3/t12-,13-,16+,17+,18?/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate?
[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate has a molecular weight of 370.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate is sourced from PubChem (CID 58419243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).