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

C17H18O7 — CID 97423688

IUPACmethyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cccc(O)c2)o1
InChIInChI=1S/C17H18O7/c1-22-9-12-7-14(19)16(21)17(24-12)13(8-15(20)23-2)10-4-3-5-11(18)6-10/h3-7,13,18,21H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyISPZPOGFGNOFPF-ZDUSSCGKSA-N
MW334.32 g/mol
LogP1.89
Rot. Bonds6

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

methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (PubChem CID 97423688) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
PubChem CID97423688
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namemethyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cccc(O)c2)o1
InChIInChI=1S/C17H18O7/c1-22-9-12-7-14(19)16(21)17(24-12)13(8-15(20)23-2)10-4-3-5-11(18)6-10/h3-7,13,18,21H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyISPZPOGFGNOFPF-ZDUSSCGKSA-N
XLogP1.89
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl (3S)-3-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97425340
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 71826098
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-(2-chloro-6-fluorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97267015
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266922
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate (CID 97423688) is methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cccc(O)c2)o1.
What is the InChIKey of methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
The InChIKey is ISPZPOGFGNOFPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18O7/c1-22-9-12-7-14(19)16(21)17(24-12)13(8-15(20)23-2)10-4-3-5-11(18)6-10/h3-7,13,18,21H,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate?
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate has a molecular weight of 334.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 97423688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).