(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C25H16O8 — CID 97425623

IUPAC(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIInChI=1S/C25H16O8/c26-14-4-1-12(2-5-14)16-10-30-25-22-15(13-3-6-18-19(7-13)32-11-31-18)8-21(28)33-20(22)9-17(27)23(25)24(16)29/h1-7,9-10,15,26-27H,8,11H2/t15-/m1/s1
InChIKeyBDKMMHQEDRPGOX-OAHLLOKOSA-N
MW444.40 g/mol
LogP4.04
Rot. Bonds2

About (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97425623) has the molecular formula C25H16O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97425623
Molecular FormulaC25H16O8
Molecular Weight444.40 g/mol
Exact Mass444.08
IUPAC Name(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIInChI=1S/C25H16O8/c26-14-4-1-12(2-5-14)16-10-30-25-22-15(13-3-6-18-19(7-13)32-11-31-18)8-21(28)33-20(22)9-17(27)23(25)24(16)29/h1-7,9-10,15,26-27H,8,11H2/t15-/m1/s1
InChIKeyBDKMMHQEDRPGOX-OAHLLOKOSA-N
XLogP4.04
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-3-(4-hydroxyphenyl)-10-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826516
(10S)-5-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424618
(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424518
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91638077
(10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 124880033
10-(2,4-difluorophenyl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71825843
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045645
5-hydroxy-3-(4-hydroxyphenyl)-10-(1-propan-2-ylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827096
5-hydroxy-10-(3-methoxyphenyl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71753973
(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123173
(10S)-5-hydroxy-3-phenyl-10-pyridin-4-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125428773
5-hydroxy-3-(4-hydroxyphenyl)-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71825881

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97425623) is (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1.
What is the InChIKey of (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is BDKMMHQEDRPGOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H16O8/c26-14-4-1-12(2-5-14)16-10-30-25-22-15(13-3-6-18-19(7-13)32-11-31-18)8-21(28)33-20(22)9-17(27)23(25)24(16)29/h1-7,9-10,15,26-27H,8,11H2/t15-/m1/s1.
What are the key properties of (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 444.40 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97425623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).