ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate

C18H20O8S — CID 95390608

IUPACethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C18H20O8S/c1-3-25-16(21)9-14(11-4-6-13(7-5-11)27(2,23)24)18-17(22)15(20)8-12(10-19)26-18/h4-8,14,19,22H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyBBFKHJKFLJEBRU-CQSZACIVSA-N
MW396.42 g/mol
LogP1.33
Rot. Bonds7

About ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate

ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate (PubChem CID 95390608) has the molecular formula C18H20O8S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
PubChem CID95390608
Molecular FormulaC18H20O8S
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C18H20O8S/c1-3-25-16(21)9-14(11-4-6-13(7-5-11)27(2,23)24)18-17(22)15(20)8-12(10-19)26-18/h4-8,14,19,22H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyBBFKHJKFLJEBRU-CQSZACIVSA-N
XLogP1.33
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 95390022
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 95792067
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 53367677
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
CID 95389780
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-phenylethoxy)phenyl]propanoate
CID 53370289
ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95389117
ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 71753333
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate
CID 95858907
ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95858868
ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate (CID 95390608) is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate is CCOC(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is BBFKHJKFLJEBRU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20O8S/c1-3-25-16(21)9-14(11-4-6-13(7-5-11)27(2,23)24)18-17(22)15(20)8-12(10-19)26-18/h4-8,14,19,22H,3,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate?
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 396.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 95390608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).