(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

C26H30O14 — CID 45359788

IUPAC(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
SMILESCOC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C26H30O14/c1-36-20(30)10-16-15(8-9-37-19(29)7-4-13-2-5-14(28)6-3-13)25(38-12-17(16)24(34)35)40-26-23(33)22(32)21(31)18(11-27)39-26/h2-8,12,16,18,21-23,25-28,31-33H,9-11H2,1H3,(H,34,35)/b7-4+,15-8-/t16-,18+,21+,22-,23+,25-,26-/m0/s1
InChIKeyMGEVYVDQMTWJNV-HOPHSATRSA-N
MW566.51 g/mol
LogP-0.80
Rot. Bonds10

About (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (PubChem CID 45359788) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
PubChem CID45359788
Molecular FormulaC26H30O14
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
SMILESCOC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C26H30O14/c1-36-20(30)10-16-15(8-9-37-19(29)7-4-13-2-5-14(28)6-3-13)25(38-12-17(16)24(34)35)40-26-23(33)22(32)21(31)18(11-27)39-26/h2-8,12,16,18,21-23,25-28,31-33H,9-11H2,1H3,(H,34,35)/b7-4+,15-8-/t16-,18+,21+,22-,23+,25-,26-/m0/s1
InChIKeyMGEVYVDQMTWJNV-HOPHSATRSA-N
XLogP-0.80
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
The IUPAC name of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (CID 45359788) is (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.
What is the SMILES notation for (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
The canonical SMILES for (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
The InChIKey is MGEVYVDQMTWJNV-HOPHSATRSA-N. The full InChI is InChI=1S/C26H30O14/c1-36-20(30)10-16-15(8-9-37-19(29)7-4-13-2-5-14(28)6-3-13)25(38-12-17(16)24(34)35)40-26-23(33)22(32)21(31)18(11-27)39-26/h2-8,12,16,18,21-23,25-28,31-33H,9-11H2,1H3,(H,34,35)/b7-4+,15-8-/t16-,18+,21+,22-,23+,25-,26-/m0/s1.
What are the key properties of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?
(4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid has a molecular weight of 566.51 g/mol, XLogP of -0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 45359788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).