ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

C21H18Cl2O7 — CID 95389859

About ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 95389859) has the molecular formula C21H18Cl2O7 and a molecular weight of 453.27 g/mol. Its IUPAC name is ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
• PubChem CID: 95389859
• Molecular Formula: C21H18Cl2O7
• Molecular Weight: 453.27 g/mol
• Exact Mass: 452.04
• IUPAC Name: ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C21H18Cl2O7/c1-2-28-19(26)9-14(21-20(27)16(25)8-12(10-24)29-21)18-6-5-17(30-18)13-4-3-11(22)7-15(13)23/h3-8,14,24,27H,2,9-10H2,1H3/t14-/m0/s1
• InChIKey: PWMQMTZOXVRHJA-AWEZNQCLSA-N
• XLogP: 4.49
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.27
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The IUPAC name of ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate (CID 95389859) is ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The canonical SMILES for ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1oc(CO)cc(=O)c1O.

What is the InChIKey of ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

The InChIKey is PWMQMTZOXVRHJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18Cl2O7/c1-2-28-19(26)9-14(21-20(27)16(25)8-12(10-24)29-21)18-6-5-17(30-18)13-4-3-11(22)7-15(13)23/h3-8,14,24,27H,2,9-10H2,1H3/t14-/m0/s1.

What are the key properties of ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate?

ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 453.27 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 95389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).