methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

C18H18F2O7 — CID 97266957

About methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 97266957) has the molecular formula C18H18F2O7 and a molecular weight of 384.33 g/mol. Its IUPAC name is methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
• PubChem CID: 97266957
• Molecular Formula: C18H18F2O7
• Molecular Weight: 384.33 g/mol
• Exact Mass: 384.10
• IUPAC Name: methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
• SMILES: COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cccc(OC(F)F)c2)o1
• InChI: InChI=1S/C18H18F2O7/c1-24-9-12-7-14(21)16(23)17(26-12)13(8-15(22)25-2)10-4-3-5-11(6-10)27-18(19)20/h3-7,13,18,23H,8-9H2,1-2H3/t13-/m0/s1
• InChIKey: DQEABBXAUTXWLT-ZDUSSCGKSA-N
• XLogP: 2.79
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.33
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?

The IUPAC name of methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (CID 97266957) is methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?

The canonical SMILES for methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cccc(OC(F)F)c2)o1.

What is the InChIKey of methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?

The InChIKey is DQEABBXAUTXWLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F2O7/c1-24-9-12-7-14(21)16(23)17(26-12)13(8-15(22)25-2)10-4-3-5-11(6-10)27-18(19)20/h3-7,13,18,23H,8-9H2,1-2H3/t13-/m0/s1.

What are the key properties of methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?

methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 384.33 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 97266957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).