methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate

C21H26O7 — CID 58695229

IUPACmethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate
SMILESC/C=C1/[C@H](C)OC=C(C(=O)OC)[C@@]1(C)CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H26O7/c1-5-15-13(2)28-12-16(20(25)26-4)21(15,3)11-19(24)27-9-8-14-6-7-17(22)18(23)10-14/h5-7,10,12-13,22-23H,8-9,11H2,1-4H3/b15-5-/t13-,21-/m0/s1
InChIKeyFOBBGQIJNMIMRR-AXXMNWOZSA-N
MW390.43 g/mol
LogP3.00
Rot. Bonds6

About methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate

methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate (PubChem CID 58695229) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate
PubChem CID58695229
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namemethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate
SMILESC/C=C1/[C@H](C)OC=C(C(=O)OC)[C@@]1(C)CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H26O7/c1-5-15-13(2)28-12-16(20(25)26-4)21(15,3)11-19(24)27-9-8-14-6-7-17(22)18(23)10-14/h5-7,10,12-13,22-23H,8-9,11H2,1-4H3/b15-5-/t13-,21-/m0/s1
InChIKeyFOBBGQIJNMIMRR-AXXMNWOZSA-N
XLogP3.00
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid
CID 123713131
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 (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
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
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
methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285661
methyl (4R,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162939701
methyl (4S,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]oxy-4H-pyran-3-carboxylate
CID 5281544
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 154496903
(4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid
CID 126706248
(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

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate?
The IUPAC name of methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate (CID 58695229) is methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate.
What is the SMILES notation for methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate?
The canonical SMILES for methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate is C/C=C1/[C@H](C)OC=C(C(=O)OC)[C@@]1(C)CC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate?
The InChIKey is FOBBGQIJNMIMRR-AXXMNWOZSA-N. The full InChI is InChI=1S/C21H26O7/c1-5-15-13(2)28-12-16(20(25)26-4)21(15,3)11-19(24)27-9-8-14-6-7-17(22)18(23)10-14/h5-7,10,12-13,22-23H,8-9,11H2,1-4H3/b15-5-/t13-,21-/m0/s1.
What are the key properties of methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate?
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4,6-dimethylpyran-3-carboxylate is sourced from PubChem (CID 58695229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).