2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate

C17H22O6 — CID 122374766

IUPAC2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
SMILESC/C=C1\COC(O)CC1CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H22O6/c1-2-12-10-23-17(21)9-13(12)8-16(20)22-6-5-11-3-4-14(18)15(19)7-11/h2-4,7,13,17-19,21H,5-6,8-10H2,1H3/b12-2+
InChIKeyBDINPZLWWLXJIT-SWGQDTFXSA-N
MW322.36 g/mol
LogP1.87
Rot. Bonds5

About 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate

2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate (PubChem CID 122374766) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
PubChem CID122374766
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
SMILESC/C=C1\COC(O)CC1CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H22O6/c1-2-12-10-23-17(21)9-13(12)8-16(20)22-6-5-11-3-4-14(18)15(19)7-11/h2-4,7,13,17-19,21H,5-6,8-10H2,1H3/b12-2+
InChIKeyBDINPZLWWLXJIT-SWGQDTFXSA-N
XLogP1.87
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
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 (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
methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
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 2-[(4S)-3-ethenyl-2-oxooxan-4-yl]acetate
CID 129120047
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
methyl (4R,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate
CID 166921173
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
CID 158529671
(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
CID 163397180
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
2-(4-hydroxy-3-nitrosophenyl)ethyl 2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetate
CID 129120046
2-(3,4-dihydroxyphenyl)ethyl (4R,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171319346

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate (CID 122374766) is 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate is C/C=C1\COC(O)CC1CC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate?
The InChIKey is BDINPZLWWLXJIT-SWGQDTFXSA-N. The full InChI is InChI=1S/C17H22O6/c1-2-12-10-23-17(21)9-13(12)8-16(20)22-6-5-11-3-4-14(18)15(19)7-11/h2-4,7,13,17-19,21H,5-6,8-10H2,1H3/b12-2+.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate?
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate has a molecular weight of 322.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate is sourced from PubChem (CID 122374766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).