methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate

C15H20O6S — CID 10449166

IUPACmethyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCOCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C15H20O6S/c1-19-15(16)9-8-14(21-22(2,17)18)10-11-20-12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/b9-8+/t14-/m0/s1
InChIKeySKBATOIHWFLDFH-VFNNOXKTSA-N
MW328.39 g/mol
LogP1.67
Rot. Bonds9

About methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate

methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate (PubChem CID 10449166) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
PubChem CID10449166
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Namemethyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCOCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C15H20O6S/c1-19-15(16)9-8-14(21-22(2,17)18)10-11-20-12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/b9-8+/t14-/m0/s1
InChIKeySKBATOIHWFLDFH-VFNNOXKTSA-N
XLogP1.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
CID 174250486
methyl (2E,4Z)-4-(hydroxymethyl)-6-phenylmethoxyhexa-2,4-dienoate
CID 11097355
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate?
The IUPAC name of methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate (CID 10449166) is methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate?
The canonical SMILES for methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate is COC(=O)/C=C/[C@@H](CCOCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate?
The InChIKey is SKBATOIHWFLDFH-VFNNOXKTSA-N. The full InChI is InChI=1S/C15H20O6S/c1-19-15(16)9-8-14(21-22(2,17)18)10-11-20-12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3/b9-8+/t14-/m0/s1.
What are the key properties of methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate?
methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate has a molecular weight of 328.39 g/mol, XLogP of 1.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 10449166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).