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

C29H25N3O11 — CID 122390094

IUPAC3',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
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(-n3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
InChIInChI=1S/C29H25N3O11/c33-11-23-24(36)25(37)26(38)28(42-23)40-12-13-10-32(31-30-13)14-1-4-17-20(7-14)29(43-27(17)39)18-5-2-15(34)8-21(18)41-22-9-16(35)3-6-19(22)29/h1-10,23-26,28,33-38H,11-12H2/t23-,24-,25+,26-,28+/m1/s1
InChIKeyVRTSRWIPIVZTNL-CBNWRBMVSA-N
MW591.53 g/mol
LogP0.56
Rot. Bonds5

About 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

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 (PubChem CID 122390094) has the molecular formula C29H25N3O11 and a molecular weight of 591.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3',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
PubChem CID122390094
Molecular FormulaC29H25N3O11
Molecular Weight591.53 g/mol
Exact Mass591.15
IUPAC Name3',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
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(-n3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
InChIInChI=1S/C29H25N3O11/c33-11-23-24(36)25(37)26(38)28(42-23)40-12-13-10-32(31-30-13)14-1-4-17-20(7-14)29(43-27(17)39)18-5-2-15(34)8-21(18)41-22-9-16(35)3-6-19(22)29/h1-10,23-26,28,33-38H,11-12H2/t23-,24-,25+,26-,28+/m1/s1
InChIKeyVRTSRWIPIVZTNL-CBNWRBMVSA-N
XLogP0.56
TPSA206.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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',6'-dihydroxy-1-oxo-N-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 10698201
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 102393206
(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44610848
7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one
CID 162409208
3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70182845
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-hydroxy-2-pyridinyl)methoxy]oxane-3,4,5-triol
CID 102593926
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 46221125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(-n3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21.
What is the InChIKey of 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?
The InChIKey is VRTSRWIPIVZTNL-CBNWRBMVSA-N. The full InChI is InChI=1S/C29H25N3O11/c33-11-23-24(36)25(37)26(38)28(42-23)40-12-13-10-32(31-30-13)14-1-4-17-20(7-14)29(43-27(17)39)18-5-2-15(34)8-21(18)41-22-9-16(35)3-6-19(22)29/h1-10,23-26,28,33-38H,11-12H2/t23-,24-,25+,26-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.53 g/mol, XLogP of 0.56, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122390094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).