3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C32H32O15 — CID 56846066

IUPAC3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)c2ccccc21
InChIInChI=1S/C32H32O15/c33-11-21-23(35)25(37)27(39)30(45-21)42-13-5-7-17-19(9-13)44-20-10-14(43-31-28(40)26(38)24(36)22(12-34)46-31)6-8-18(20)32(17)16-4-2-1-3-15(16)29(41)47-32/h1-10,21-28,30-31,33-40H,11-12H2/t21-,22+,23-,24+,25+,26-,27-,28+,30-,31+,32?
InChIKeyZTOBILYWTYHOJB-UHNKBSMXSA-N
MW656.59 g/mol
LogP-1.39
Rot. Bonds6

About 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 56846066) has the molecular formula C32H32O15 and a molecular weight of 656.59 g/mol. Its IUPAC name is 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID56846066
Molecular FormulaC32H32O15
Molecular Weight656.59 g/mol
Exact Mass656.17
IUPAC Name3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)c2ccccc21
InChIInChI=1S/C32H32O15/c33-11-21-23(35)25(37)27(39)30(45-21)42-13-5-7-17-19(9-13)44-20-10-14(43-31-28(40)26(38)24(36)22(12-34)46-31)6-8-18(20)32(17)16-4-2-1-3-15(16)29(41)47-32/h1-10,21-28,30-31,33-40H,11-12H2/t21-,22+,23-,24+,25+,26-,27-,28+,30-,31+,32?
InChIKeyZTOBILYWTYHOJB-UHNKBSMXSA-N
XLogP-1.39
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one
CID 90469757
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666
2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide
CID 18661146
3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70182845
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 56681180
2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid
CID 172641244
(2S,3R,4S,5R,6R)-2-(6'-hydroxy-5',7'-diiodospiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102518330
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
3',6'-dihydroxy-5-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 122390094

Frequently Asked Questions

What is the IUPAC name of 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 56846066) is 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc32)c2ccccc21.
What is the InChIKey of 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ZTOBILYWTYHOJB-UHNKBSMXSA-N. The full InChI is InChI=1S/C32H32O15/c33-11-21-23(35)25(37)27(39)30(45-21)42-13-5-7-17-19(9-13)44-20-10-14(43-31-28(40)26(38)24(36)22(12-34)46-31)6-8-18(20)32(17)16-4-2-1-3-15(16)29(41)47-32/h1-10,21-28,30-31,33-40H,11-12H2/t21-,22+,23-,24+,25+,26-,27-,28+,30-,31+,32?.
What are the key properties of 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 656.59 g/mol, XLogP of -1.39, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 56846066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).