methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate

C17H22O6S — CID 130360844

IUPACmethyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H](O)C1C
InChIInChI=1S/C17H22O6S/c1-11-14(23-16(17(19)22-3)12(2)15(11)18)9-10-24(20,21)13-7-5-4-6-8-13/h4-12,14-16,18H,1-3H3/b10-9+/t11-,12?,14+,15-,16+/m1/s1
InChIKeyNRWIRUMRPAAMNC-NAFQBDNNSA-N
MW354.42 g/mol
LogP1.55
Rot. Bonds4

About methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate

methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 130360844) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate
PubChem CID130360844
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Namemethyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H](O)C1C
InChIInChI=1S/C17H22O6S/c1-11-14(23-16(17(19)22-3)12(2)15(11)18)9-10-24(20,21)13-7-5-4-6-8-13/h4-12,14-16,18H,1-3H3/b10-9+/t11-,12?,14+,15-,16+/m1/s1
InChIKeyNRWIRUMRPAAMNC-NAFQBDNNSA-N
XLogP1.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 130360844) is methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H](O)C1C.
What is the InChIKey of methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The InChIKey is NRWIRUMRPAAMNC-NAFQBDNNSA-N. The full InChI is InChI=1S/C17H22O6S/c1-11-14(23-16(17(19)22-3)12(2)15(11)18)9-10-24(20,21)13-7-5-4-6-8-13/h4-12,14-16,18H,1-3H3/b10-9+/t11-,12?,14+,15-,16+/m1/s1.
What are the key properties of methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate has a molecular weight of 354.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5S,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 130360844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).