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

C32H32O13 — CID 68807666

IUPAC3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)ccc2C32OC(=O)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H32O13/c1-13-23(33)25(35)27(37)30(40-13)42-15-7-9-19-21(11-15)44-22-12-16(43-31-28(38)26(36)24(34)14(2)41-31)8-10-20(22)32(19)18-6-4-3-5-17(18)29(39)45-32/h3-14,23-28,30-31,33-38H,1-2H3/t13-,14-,23-,24-,25+,26+,27-,28-,30+,31+/m1/s1
InChIKeyDIYSCUQCGGXDNW-SJVIMFFCSA-N
MW624.60 g/mol
LogP0.67
Rot. Bonds4

About 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

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 (PubChem CID 68807666) has the molecular formula C32H32O13 and a molecular weight of 624.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID68807666
Molecular FormulaC32H32O13
Molecular Weight624.60 g/mol
Exact Mass624.18
IUPAC Name3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)ccc2C32OC(=O)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H32O13/c1-13-23(33)25(35)27(37)30(40-13)42-15-7-9-19-21(11-15)44-22-12-16(43-31-28(38)26(36)24(34)14(2)41-31)8-10-20(22)32(19)18-6-4-3-5-17(18)29(39)45-32/h3-14,23-28,30-31,33-38H,1-2H3/t13-,14-,23-,24-,25+,26+,27-,28-,30+,31+/m1/s1
InChIKeyDIYSCUQCGGXDNW-SJVIMFFCSA-N
XLogP0.67
TPSA193.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70182845
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'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
(2S,3S,4S,5R,6S)-6-[6'-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxo-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10169963
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
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',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)ccc2C32OC(=O)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is DIYSCUQCGGXDNW-SJVIMFFCSA-N. The full InChI is InChI=1S/C32H32O13/c1-13-23(33)25(35)27(37)30(40-13)42-15-7-9-19-21(11-15)44-22-12-16(43-31-28(38)26(36)24(34)14(2)41-31)8-10-20(22)32(19)18-6-4-3-5-17(18)29(39)45-32/h3-14,23-28,30-31,33-38H,1-2H3/t13-,14-,23-,24-,25+,26+,27-,28-,30+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 624.60 g/mol, XLogP of 0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68807666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).