methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

C17H16ClFO6 — CID 97267015

IUPACmethyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2c(F)cccc2Cl)o1
InChIInChI=1S/C17H16ClFO6/c1-23-8-9-6-13(20)16(22)17(25-9)10(7-14(21)24-2)15-11(18)4-3-5-12(15)19/h3-6,10,22H,7-8H2,1-2H3/t10-/m1/s1
InChIKeyBUBKCQSCPJXDFR-SNVBAGLBSA-N
MW370.76 g/mol
LogP2.98
Rot. Bonds6

About methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate

methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (PubChem CID 97267015) has the molecular formula C17H16ClFO6 and a molecular weight of 370.76 g/mol. Its IUPAC name is methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
PubChem CID97267015
Molecular FormulaC17H16ClFO6
Molecular Weight370.76 g/mol
Exact Mass370.06
IUPAC Namemethyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
SMILESCOCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2c(F)cccc2Cl)o1
InChIInChI=1S/C17H16ClFO6/c1-23-8-9-6-13(20)16(22)17(25-9)10(7-14(21)24-2)15-11(18)4-3-5-12(15)19/h3-6,10,22H,7-8H2,1-2H3/t10-/m1/s1
InChIKeyBUBKCQSCPJXDFR-SNVBAGLBSA-N
XLogP2.98
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate with MolForge

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Related Compounds

methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266922
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
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
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266310
methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97424767

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate (CID 97267015) is methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2c(F)cccc2Cl)o1.
What is the InChIKey of methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
The InChIKey is BUBKCQSCPJXDFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClFO6/c1-23-8-9-6-13(20)16(22)17(25-9)10(7-14(21)24-2)15-11(18)4-3-5-12(15)19/h3-6,10,22H,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate?
methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate has a molecular weight of 370.76 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 97267015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).