(2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one

C28H32O15 — CID 177422100

IUPAC(2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one
SMILESCOc1c(O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)ccc2c1O/C(=C/c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,10,17,19-24,27-31,33-37H,9H2,1-2H3/b16-8+/t10-,17+,19+,20-,21-,22+,23+,24-,27-,28-/m0/s1
InChIKeyBNZQYHOFJOTXQV-GOHVOQEMSA-N
MW608.55 g/mol
LogP-1.25
Rot. Bonds7

About (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one

(2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one (PubChem CID 177422100) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one
PubChem CID177422100
Molecular FormulaC28H32O15
Molecular Weight608.55 g/mol
Exact Mass608.17
IUPAC Name(2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one
SMILESCOc1c(O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)ccc2c1O/C(=C/c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,10,17,19-24,27-31,33-37H,9H2,1-2H3/b16-8+/t10-,17+,19+,20-,21-,22+,23+,24-,27-,28-/m0/s1
InChIKeyBNZQYHOFJOTXQV-GOHVOQEMSA-N
XLogP-1.25
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 5-1.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one with MolForge

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Related Compounds

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
CID 163191224
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
CID 70020670
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-benzofuran-3-one
CID 102148739
[6-[[2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74819302
[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162898824
2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
CID 42607739
3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 163046664
3-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162949762
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one?
The IUPAC name of (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one (CID 177422100) is (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one is COc1c(O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)ccc2c1O/C(=C/c1ccc(O)c(O)c1)C2=O.
What is the InChIKey of (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one?
The InChIKey is BNZQYHOFJOTXQV-GOHVOQEMSA-N. The full InChI is InChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,10,17,19-24,27-31,33-37H,9H2,1-2H3/b16-8+/t10-,17+,19+,20-,21-,22+,23+,24-,27-,28-/m0/s1.
What are the key properties of (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one?
(2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one has a molecular weight of 608.55 g/mol, XLogP of -1.25, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 177422100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).