[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C17H18O9 — CID 66645191

IUPAC[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)cc1OC
InChIInChI=1S/C17H18O9/c1-23-11-5-3-9(7-12(11)24-2)4-6-13(19)25-8-10(18)16-14(20)15(21)17(22)26-16/h3-7,10,16,18,20-21H,8H2,1-2H3/t10-,16+/m0/s1
InChIKeyCOGSEIGSPASTBJ-MGPLVRAMSA-N
MW366.32 g/mol
LogP0.87
Rot. Bonds7

About [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 66645191) has the molecular formula C17H18O9 and a molecular weight of 366.32 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID66645191
Molecular FormulaC17H18O9
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)cc1OC
InChIInChI=1S/C17H18O9/c1-23-11-5-3-9(7-12(11)24-2)4-6-13(19)25-8-10(18)16-14(20)15(21)17(22)26-16/h3-7,10,16,18,20-21H,8H2,1-2H3/t10-,16+/m0/s1
InChIKeyCOGSEIGSPASTBJ-MGPLVRAMSA-N
XLogP0.87
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163007566
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(2-hydroxy-3-morpholin-4-ylpropyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 70159413
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 68734608
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
CID 174896594
2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid
CID 78155088
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162668691
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 66645191) is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)cc1OC.
What is the InChIKey of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is COGSEIGSPASTBJ-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H18O9/c1-23-11-5-3-9(7-12(11)24-2)4-6-13(19)25-8-10(18)16-14(20)15(21)17(22)26-16/h3-7,10,16,18,20-21H,8H2,1-2H3/t10-,16+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 366.32 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 66645191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).