2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C30H40O17 — CID 162948768

IUPAC2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESCC=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@@H]1CC(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H40O17/c1-2-15-16(9-20(34)46-29-25(39)23(37)21(35)18(10-31)44-29)17(27(41)42-8-7-13-3-5-14(33)6-4-13)12-43-28(15)47-30-26(40)24(38)22(36)19(11-32)45-30/h2-6,12,16,18-19,21-26,28-33,35-40H,7-11H2,1H3/t16-,18+,19+,21+,22+,23-,24+,25+,26-,28-,29-,30-/m1/s1
InChIKeyKUXJXOUSJBCRRS-DGJHVBGFSA-N
MW672.63 g/mol
LogP-3.17
Rot. Bonds11

About 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 162948768) has the molecular formula C30H40O17 and a molecular weight of 672.63 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID162948768
Molecular FormulaC30H40O17
Molecular Weight672.63 g/mol
Exact Mass672.23
IUPAC Name2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESCC=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@@H]1CC(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H40O17/c1-2-15-16(9-20(34)46-29-25(39)23(37)21(35)18(10-31)44-29)17(27(41)42-8-7-13-3-5-14(33)6-4-13)12-43-28(15)47-30-26(40)24(38)22(36)19(11-32)45-30/h2-6,12,16,18-19,21-26,28-33,35-40H,7-11H2,1H3/t16-,18+,19+,21+,22+,23-,24+,25+,26-,28-,29-,30-/m1/s1
InChIKeyKUXJXOUSJBCRRS-DGJHVBGFSA-N
XLogP-3.17
TPSA271.59 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.63
LogP ≤ 5-3.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenyl)ethyl (4S,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162950772
methyl (4S,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162947193
5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 74191802
methyl (4S,5E,6S)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
CID 10772084
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
2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162910648
methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 118258691
methyl (4R,5Z,6R)-5-ethylidene-4-[2-oxo-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 125040210
methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 163054863
methyl 5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171320153
methyl (5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(2S,3E)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 6443262
2-(3,4-dihydroxyphenyl)ethyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 73157801

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 162948768) is 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is CC=C1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@@H]1CC(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The InChIKey is KUXJXOUSJBCRRS-DGJHVBGFSA-N. The full InChI is InChI=1S/C30H40O17/c1-2-15-16(9-20(34)46-29-25(39)23(37)21(35)18(10-31)44-29)17(27(41)42-8-7-13-3-5-14(33)6-4-13)12-43-28(15)47-30-26(40)24(38)22(36)19(11-32)45-30/h2-6,12,16,18-19,21-26,28-33,35-40H,7-11H2,1H3/t16-,18+,19+,21+,22+,23-,24+,25+,26-,28-,29-,30-/m1/s1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 672.63 g/mol, XLogP of -3.17, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 162948768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).