3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C25H20O9 — CID 70182845

IUPAC3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O[C@@H]4OCC(O)[C@H](O)[C@H]4O)ccc32)c2ccccc21
InChIInChI=1S/C25H20O9/c26-12-5-7-16-19(9-12)33-20-10-13(32-24-22(29)21(28)18(27)11-31-24)6-8-17(20)25(16)15-4-2-1-3-14(15)23(30)34-25/h1-10,18,21-22,24,26-29H,11H2/t18?,21-,22+,24-,25?/m0/s1
InChIKeySEIBGLWZTUKJNJ-HFEQNLFFSA-N
MW464.43 g/mol
LogP1.78
Rot. Bonds2

About 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 70182845) has the molecular formula C25H20O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID70182845
Molecular FormulaC25H20O9
Molecular Weight464.43 g/mol
Exact Mass464.11
IUPAC Name3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O[C@@H]4OCC(O)[C@H](O)[C@H]4O)ccc32)c2ccccc21
InChIInChI=1S/C25H20O9/c26-12-5-7-16-19(9-12)33-20-10-13(32-24-22(29)21(28)18(27)11-31-24)6-8-17(20)25(16)15-4-2-1-3-14(15)23(30)34-25/h1-10,18,21-22,24,26-29H,11H2/t18?,21-,22+,24-,25?/m0/s1
InChIKeySEIBGLWZTUKJNJ-HFEQNLFFSA-N
XLogP1.78
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 70182845) is 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O[C@@H]4OCC(O)[C@H](O)[C@H]4O)ccc32)c2ccccc21.
What is the InChIKey of 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is SEIBGLWZTUKJNJ-HFEQNLFFSA-N. The full InChI is InChI=1S/C25H20O9/c26-12-5-7-16-19(9-12)33-20-10-13(32-24-22(29)21(28)18(27)11-31-24)6-8-17(20)25(16)15-4-2-1-3-14(15)23(30)34-25/h1-10,18,21-22,24,26-29H,11H2/t18?,21-,22+,24-,25?/m0/s1.
What are the key properties of 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 464.43 g/mol, XLogP of 1.78, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 70182845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).