ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate

C23H23NO7 — CID 95389778

IUPACethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1oc(CO)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C23H23NO7/c1-2-30-19(27)11-16(22-21(28)18(26)10-15(12-25)31-22)17-9-14-6-3-5-13-7-4-8-24(20(13)14)23(17)29/h3,5-6,9-10,16,25,28H,2,4,7-8,11-12H2,1H3/t16-/m1/s1
InChIKeyKBVBILAOKOVGQO-MRXNPFEDSA-N
MW425.44 g/mol
LogP2.18
Rot. Bonds6

About ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate

ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate (PubChem CID 95389778) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
PubChem CID95389778
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1oc(CO)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C23H23NO7/c1-2-30-19(27)11-16(22-21(28)18(26)10-15(12-25)31-22)17-9-14-6-3-5-13-7-4-8-24(20(13)14)23(17)29/h3,5-6,9-10,16,25,28H,2,4,7-8,11-12H2,1H3/t16-/m1/s1
InChIKeyKBVBILAOKOVGQO-MRXNPFEDSA-N
XLogP2.18
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate with MolForge

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Related Compounds

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 95390022
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 53367677
ethyl 3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 71753333
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
CID 71753501
ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95858868
methyl 4-hydroxy-5-[(1R)-3-methoxy-3-oxo-1-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propyl]-6-oxo-1H-pyridine-3-carboxylate
CID 124917794
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 95792067
methyl 3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
CID 102565158
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
CID 95389780
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate
CID 146048875

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?
The IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate (CID 95389778) is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate is CCOC(=O)C[C@@H](c1oc(CO)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3.
What is the InChIKey of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?
The InChIKey is KBVBILAOKOVGQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23NO7/c1-2-30-19(27)11-16(22-21(28)18(26)10-15(12-25)31-22)17-9-14-6-3-5-13-7-4-8-24(20(13)14)23(17)29/h3,5-6,9-10,16,25,28H,2,4,7-8,11-12H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.18, 6 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-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate is sourced from PubChem (CID 95389778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).