methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate

C16H20O6S — CID 23727295

IUPACmethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](OC)O[C@@H]2C[C@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6S/c1-10-4-6-11(7-5-10)23(18,19)16-9-13(16)22-15(21-3)12(16)8-14(17)20-2/h4-7,12-13,15H,8-9H2,1-3H3/t12-,13-,15+,16+/m1/s1
InChIKeyZTXZUVPYDCHPSJ-VDERGJSUSA-N
MW340.40 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate

methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate (PubChem CID 23727295) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
PubChem CID23727295
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](OC)O[C@@H]2C[C@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6S/c1-10-4-6-11(7-5-10)23(18,19)16-9-13(16)22-15(21-3)12(16)8-14(17)20-2/h4-7,12-13,15H,8-9H2,1-3H3/t12-,13-,15+,16+/m1/s1
InChIKeyZTXZUVPYDCHPSJ-VDERGJSUSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate with MolForge

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Related Compounds

dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23727254
methyl 2-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727335
1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
CID 72697237
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
Methyl 4-p-tolylsulfonyl-4-methyl-3-dimethoxymethylpentanoate
CID 12850320
4-(2-p-Toluenesulfonyl-prop-2-yl)-5-methoxy-tetrahydrofuran-2-one
CID 12882413
2-(4-Methanesulfonyl-phenyl)-3-[2-(tetrahydropyran-2-yloxy)-cyclopentyl]-propionic acid methyl ester
CID 67482144
methyl 2-(benzenesulfonyl)-2-(2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 69936437
(1R,5S)-1-tosyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 146281491
(1R,5S,6S)-1-(4-ethylphenyl)sulfonyl-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 146281496
(1R,5S)-1-(4-propan-2-ylphenyl)sulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 156193492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate (CID 23727295) is methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate is COC(=O)C[C@@H]1[C@@H](OC)O[C@@H]2C[C@]12S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
The InChIKey is ZTXZUVPYDCHPSJ-VDERGJSUSA-N. The full InChI is InChI=1S/C16H20O6S/c1-10-4-6-11(7-5-10)23(18,19)16-9-13(16)22-15(21-3)12(16)8-14(17)20-2/h4-7,12-13,15H,8-9H2,1-3H3/t12-,13-,15+,16+/m1/s1.
What are the key properties of methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate?
methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate has a molecular weight of 340.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate is sourced from PubChem (CID 23727295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).