(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

C36H32O15 — CID 163098837

IUPAC(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
SMILESO=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2O)O[C@@]12c1c(cc(O)c3c1O[C@@H](c1ccc(O)cc1)[C@H](O)C3)O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C36H32O15/c37-12-23-27(43)29(45)30(46)33(48-23)24-19(41)11-21-25(28(24)44)34(47)36(51-21)26-22(49-35(36)14-3-7-16(39)8-4-14)10-18(40)17-9-20(42)31(50-32(17)26)13-1-5-15(38)6-2-13/h1-8,10-11,20,23,27,29-31,33,35,37-46H,9,12H2/t20-,23+,27-,29-,30-,31+,33+,35+,36+/m1/s1
InChIKeyMYIUHDZRMLFLNJ-PCXFXKMGSA-N
MW704.64 g/mol
LogP1.37
Rot. Bonds4

About (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one (PubChem CID 163098837) has the molecular formula C36H32O15 and a molecular weight of 704.64 g/mol. Its IUPAC name is (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one.

Molecular Properties

Compound Name(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
PubChem CID163098837
Molecular FormulaC36H32O15
Molecular Weight704.64 g/mol
Exact Mass704.17
IUPAC Name(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
SMILESO=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2O)O[C@@]12c1c(cc(O)c3c1O[C@@H](c1ccc(O)cc1)[C@H](O)C3)O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C36H32O15/c37-12-23-27(43)29(45)30(46)33(48-23)24-19(41)11-21-25(28(24)44)34(47)36(51-21)26-22(49-35(36)14-3-7-16(39)8-4-14)10-18(40)17-9-20(42)31(50-32(17)26)13-1-5-15(38)6-2-13/h1-8,10-11,20,23,27,29-31,33,35,37-46H,9,12H2/t20-,23+,27-,29-,30-,31+,33+,35+,36+/m1/s1
InChIKeyMYIUHDZRMLFLNJ-PCXFXKMGSA-N
XLogP1.37
TPSA256.29 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.64
LogP ≤ 51.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one with MolForge

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Related Compounds

(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 24871934
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 162975096
(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 124871884
(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 162853283
(2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
CID 44559538
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 132512594
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 21155689
(2S,2'R,3'S,8'S)-3',4,5',6,8'-pentahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one
CID 100854539
(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 163047816
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 74977373
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 163104835
(2R)-6-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162823161

Frequently Asked Questions

What is the IUPAC name of (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one?
The IUPAC name of (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one (CID 163098837) is (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one.
What is the SMILES notation for (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one?
The canonical SMILES for (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one is O=C1c2c(cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2O)O[C@@]12c1c(cc(O)c3c1O[C@@H](c1ccc(O)cc1)[C@H](O)C3)O[C@H]2c1ccc(O)cc1.
What is the InChIKey of (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one?
The InChIKey is MYIUHDZRMLFLNJ-PCXFXKMGSA-N. The full InChI is InChI=1S/C36H32O15/c37-12-23-27(43)29(45)30(46)33(48-23)24-19(41)11-21-25(28(24)44)34(47)36(51-21)26-22(49-35(36)14-3-7-16(39)8-4-14)10-18(40)17-9-20(42)31(50-32(17)26)13-1-5-15(38)6-2-13/h1-8,10-11,20,23,27,29-31,33,35,37-46H,9,12H2/t20-,23+,27-,29-,30-,31+,33+,35+,36+/m1/s1.
What are the key properties of (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one?
(2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one has a molecular weight of 704.64 g/mol, XLogP of 1.37, 4 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'S,3'R,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one is sourced from PubChem (CID 163098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).