2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate

C17H20O6 — CID 129120047

IUPAC2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate
SMILESC=CC1C(=O)OCC[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H20O6/c1-2-13-12(6-8-23-17(13)21)10-16(20)22-7-5-11-3-4-14(18)15(19)9-11/h2-4,9,12-13,18-19H,1,5-8,10H2/t12-,13?/m0/s1
InChIKeyZKNFWIMQHCLSCI-UEWDXFNNSA-N
MW320.34 g/mol
LogP1.94
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate

2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate (PubChem CID 129120047) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate
PubChem CID129120047
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate
SMILESC=CC1C(=O)OCC[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H20O6/c1-2-13-12(6-8-23-17(13)21)10-16(20)22-7-5-11-3-4-14(18)15(19)9-11/h2-4,9,12-13,18-19H,1,5-8,10H2/t12-,13?/m0/s1
InChIKeyZKNFWIMQHCLSCI-UEWDXFNNSA-N
XLogP1.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
CID 122374766
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate
CID 121459680
methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 162934105
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 132501730
2-(3,4-dihydroxyphenyl)ethyl (4S,4aS,5R,7aS)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-hydroxy-4a,5,7,7a-tetrahydro-4H-furo[3,4-b]pyran-3-carboxylate
CID 124868171
(4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid
CID 126711422
2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 149287117
methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285665

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate (CID 129120047) is 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate is C=CC1C(=O)OCC[C@H]1CC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate?
The InChIKey is ZKNFWIMQHCLSCI-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H20O6/c1-2-13-12(6-8-23-17(13)21)10-16(20)22-7-5-11-3-4-14(18)15(19)9-11/h2-4,9,12-13,18-19H,1,5-8,10H2/t12-,13?/m0/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate?
2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate has a molecular weight of 320.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate is sourced from PubChem (CID 129120047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).