(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one

C29H22O9 — CID 10255893

IUPAC(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one
SMILESO=C1[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12c1c(O)cc(O)cc1[C@H](O)[C@H]2c1ccc(O)cc1
InChIInChI=1S/C29H22O9/c30-15-5-1-13(2-6-15)23-26(36)19-9-17(32)10-20(34)24(19)29(23)25-21(35)11-18(33)12-22(25)38-27(28(29)37)14-3-7-16(31)8-4-14/h1-12,23,26-27,30-36H/t23-,26+,27-,29+/m1/s1
InChIKeySRCVSQMUWRYDDK-HCHRDEHUSA-N
MW514.49 g/mol
LogP3.74
Rot. Bonds2

About (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one

(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one (PubChem CID 10255893) has the molecular formula C29H22O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one.

Molecular Properties

Compound Name(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one
PubChem CID10255893
Molecular FormulaC29H22O9
Molecular Weight514.49 g/mol
Exact Mass514.13
IUPAC Name(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one
SMILESO=C1[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12c1c(O)cc(O)cc1[C@H](O)[C@H]2c1ccc(O)cc1
InChIInChI=1S/C29H22O9/c30-15-5-1-13(2-6-15)23-26(36)19-9-17(32)10-20(34)24(19)29(23)25-21(35)11-18(33)12-22(25)38-27(28(29)37)14-3-7-16(31)8-4-14/h1-12,23,26-27,30-36H/t23-,26+,27-,29+/m1/s1
InChIKeySRCVSQMUWRYDDK-HCHRDEHUSA-N
XLogP3.74
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 53.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one?
The IUPAC name of (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one (CID 10255893) is (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one.
What is the SMILES notation for (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one?
The canonical SMILES for (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one is O=C1[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12c1c(O)cc(O)cc1[C@H](O)[C@H]2c1ccc(O)cc1.
What is the InChIKey of (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one?
The InChIKey is SRCVSQMUWRYDDK-HCHRDEHUSA-N. The full InChI is InChI=1S/C29H22O9/c30-15-5-1-13(2-6-15)23-26(36)19-9-17(32)10-20(34)24(19)29(23)25-21(35)11-18(33)12-22(25)38-27(28(29)37)14-3-7-16(31)8-4-14/h1-12,23,26-27,30-36H/t23-,26+,27-,29+/m1/s1.
What are the key properties of (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one?
(1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one has a molecular weight of 514.49 g/mol, XLogP of 3.74, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,2'R,3S)-1,4,5',6,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[1,2-dihydroindene-3,4'-chromene]-3'-one is sourced from PubChem (CID 10255893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).