6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one

C27H30O14 — CID 163008122

IUPAC6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(=Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(38-10)37-9-17-21(32)23(34)25(36)27(41-17)40-15-8-13(29)7-14-18(15)20(31)16(39-14)6-11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKeyOEOFNNDYYLIDDI-SEPMLUPWSA-N
MW578.52 g/mol
LogP-1.26
Rot. Bonds6

About 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one

6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one (PubChem CID 163008122) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one
PubChem CID163008122
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(=Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(38-10)37-9-17-21(32)23(34)25(36)27(41-17)40-15-8-13(29)7-14-18(15)20(31)16(39-14)6-11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKeyOEOFNNDYYLIDDI-SEPMLUPWSA-N
XLogP-1.26
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-1.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one with MolForge

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Related Compounds

4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
CID 163021953
4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
CID 42607759
(2E)-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 154496270
(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
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
2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162789497
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 16681715
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 98072755
(2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887350
(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162932801
(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162932800
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2H-chromen-5-yl]oxy]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163171455

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one (CID 163008122) is 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(=Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one?
The InChIKey is OEOFNNDYYLIDDI-SEPMLUPWSA-N. The full InChI is InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(38-10)37-9-17-21(32)23(34)25(36)27(41-17)40-15-8-13(29)7-14-18(15)20(31)16(39-14)6-11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1.
What are the key properties of 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one?
6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one has a molecular weight of 578.52 g/mol, XLogP of -1.26, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one is sourced from PubChem (CID 163008122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).