[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate

C19H28O7S — CID 118155691

IUPAC[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)O[C@@H](C)[C@@H](C)[C@H]1C
InChIInChI=1S/C19H28O7S/c1-12-6-8-17(9-7-12)27(21,22)24-11-10-23-19-18(26-16(5)20)14(3)13(2)15(4)25-19/h6-9,13-15,18-19H,10-11H2,1-5H3/t13-,14+,15-,18-,19-/m0/s1
InChIKeyQQWKHEFFDVXVAZ-HZMZCJTDSA-N
MW400.49 g/mol
LogP2.67
Rot. Bonds7

About [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate

[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate (PubChem CID 118155691) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate
PubChem CID118155691
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Name[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)O[C@@H](C)[C@@H](C)[C@H]1C
InChIInChI=1S/C19H28O7S/c1-12-6-8-17(9-7-12)27(21,22)24-11-10-23-19-18(26-16(5)20)14(3)13(2)15(4)25-19/h6-9,13-15,18-19H,10-11H2,1-5H3/t13-,14+,15-,18-,19-/m0/s1
InChIKeyQQWKHEFFDVXVAZ-HZMZCJTDSA-N
XLogP2.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 118692377
[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
CID 58419243
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate (CID 118155691) is [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)O[C@@H](C)[C@@H](C)[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate?
The InChIKey is QQWKHEFFDVXVAZ-HZMZCJTDSA-N. The full InChI is InChI=1S/C19H28O7S/c1-12-6-8-17(9-7-12)27(21,22)24-11-10-23-19-18(26-16(5)20)14(3)13(2)15(4)25-19/h6-9,13-15,18-19H,10-11H2,1-5H3/t13-,14+,15-,18-,19-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate?
[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate has a molecular weight of 400.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate is sourced from PubChem (CID 118155691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).