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

C20H20O7 — CID 95389780

IUPACethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
SMILESC#CCOc1cccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)c1
InChIInChI=1S/C20H20O7/c1-3-8-26-14-7-5-6-13(9-14)16(11-18(23)25-4-2)20-19(24)17(22)10-15(12-21)27-20/h1,5-7,9-10,16,21,24H,4,8,11-12H2,2H3/t16-/m1/s1
InChIKeyZOUMJADMZSZOGM-MRXNPFEDSA-N
MW372.37 g/mol
LogP1.93
Rot. Bonds8

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

ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate (PubChem CID 95389780) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
PubChem CID95389780
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
SMILESC#CCOc1cccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)c1
InChIInChI=1S/C20H20O7/c1-3-8-26-14-7-5-6-13(9-14)16(11-18(23)25-4-2)20-19(24)17(22)10-15(12-21)27-20/h1,5-7,9-10,16,21,24H,4,8,11-12H2,2H3/t16-/m1/s1
InChIKeyZOUMJADMZSZOGM-MRXNPFEDSA-N
XLogP1.93
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate
CID 95858907
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-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
CID 95390608
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-phenylethoxy)phenyl]propanoate
CID 53370289
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
CID 71753501
methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71709916
methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266957
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-(1,3-dimethylpyrazol-4-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-(3-prop-2-ynoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate (CID 95389780) is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate is C#CCOc1cccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)c1.
What is the InChIKey of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate?
The InChIKey is ZOUMJADMZSZOGM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20O7/c1-3-8-26-14-7-5-6-13(9-14)16(11-18(23)25-4-2)20-19(24)17(22)10-15(12-21)27-20/h1,5-7,9-10,16,21,24H,4,8,11-12H2,2H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate?
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate has a molecular weight of 372.37 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate is sourced from PubChem (CID 95389780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).