methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate

C16H20O8 — CID 86294825

IUPACmethyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1cc([C@H]2OC(=O)[C@](C)(O)[C@@H]2O)c(OC)cc1O
InChIInChI=1S/C16H20O8/c1-16(21)14(19)13(24-15(16)20)9-6-8(4-5-12(18)23-3)10(17)7-11(9)22-2/h6-7,13-14,17,19,21H,4-5H2,1-3H3/t13-,14-,16-/m1/s1
InChIKeyQWXTXMYCDLAOLX-IIAWOOMASA-N
MW340.33 g/mol
LogP0.22
Rot. Bonds5

About methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate

methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate (PubChem CID 86294825) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate
PubChem CID86294825
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namemethyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate
SMILESCOC(=O)CCc1cc([C@H]2OC(=O)[C@](C)(O)[C@@H]2O)c(OC)cc1O
InChIInChI=1S/C16H20O8/c1-16(21)14(19)13(24-15(16)20)9-6-8(4-5-12(18)23-3)10(17)7-11(9)22-2/h6-7,13-14,17,19,21H,4-5H2,1-3H3/t13-,14-,16-/m1/s1
InChIKeyQWXTXMYCDLAOLX-IIAWOOMASA-N
XLogP0.22
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate with MolForge

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Related Compounds

methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
6-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-7-methoxychromen-2-one
CID 24851471
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 166125517
methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 90915606
methyl 3-(6-hydroxy-1-benzofuran-5-yl)propanoate
CID 15391031
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate?
The IUPAC name of methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate (CID 86294825) is methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate?
The canonical SMILES for methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate is COC(=O)CCc1cc([C@H]2OC(=O)[C@](C)(O)[C@@H]2O)c(OC)cc1O.
What is the InChIKey of methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate?
The InChIKey is QWXTXMYCDLAOLX-IIAWOOMASA-N. The full InChI is InChI=1S/C16H20O8/c1-16(21)14(19)13(24-15(16)20)9-6-8(4-5-12(18)23-3)10(17)7-11(9)22-2/h6-7,13-14,17,19,21H,4-5H2,1-3H3/t13-,14-,16-/m1/s1.
What are the key properties of methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate?
methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate has a molecular weight of 340.33 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl]propanoate is sourced from PubChem (CID 86294825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).