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

C26H28O11 — CID 124868171

IUPAC2-(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
SMILESO=C(C[C@@H]1C(C(=O)OCCc2ccc(O)c(O)c2)=CO[C@@H]2CO[C@@H](O)[C@@H]12)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-23(31)11-16-17(12-36-22-13-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1
InChIKeyAIPGFMVNUMXXEM-MATHTASDSA-N
MW516.50 g/mol
LogP1.63
Rot. Bonds9

About 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

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 (PubChem CID 124868171) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID124868171
Molecular FormulaC26H28O11
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name2-(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
SMILESO=C(C[C@@H]1C(C(=O)OCCc2ccc(O)c(O)c2)=CO[C@@H]2CO[C@@H](O)[C@@H]12)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-23(31)11-16-17(12-36-22-13-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1
InChIKeyAIPGFMVNUMXXEM-MATHTASDSA-N
XLogP1.63
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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 (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 (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 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
CID 122374766
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
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
(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 4-(bromomethyl)benzoate
CID 121459680
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate
CID 143749785
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1C(C(=O)OCCc2ccc(O)c(O)c2)=CO[C@@H]2CO[C@@H](O)[C@@H]12)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 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?
The InChIKey is AIPGFMVNUMXXEM-MATHTASDSA-N. The full InChI is InChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-23(31)11-16-17(12-36-22-13-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 516.50 g/mol, XLogP of 1.63, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124868171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).