(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

C30H22O11 — CID 100854539

About (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

(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 (PubChem CID 100854539) has the molecular formula C30H22O11 and a molecular weight of 558.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 100854539
• Molecular Formula: C30H22O11
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.12
• IUPAC Name: (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
• SMILES: O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3)O[C@@]2(O)c1ccc(O)cc1
• InChI: InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(30(38,41-23)14-3-7-16(32)8-4-14)28(37)24-20(35)9-17(33)10-22(24)40-29/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29-,30-/m0/s1
• InChIKey: PAUVEHXCLNBAPG-OJKOBIMHSA-N
• XLogP: 2.96
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3)O[C@@]2(O)c1ccc(O)cc1.

What is the InChIKey of (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?

The InChIKey is PAUVEHXCLNBAPG-OJKOBIMHSA-N. The full InChI is InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(30(38,41-23)14-3-7-16(32)8-4-14)28(37)24-20(35)9-17(33)10-22(24)40-29/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29-,30-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 558.50 g/mol, XLogP of 2.96, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 100854539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).