(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C25H16O8 — CID 97425128

IUPAC(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)c2c(c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)O1
InChIInChI=1S/C25H16O8/c26-15-10-17(12-4-2-1-3-5-12)32-24-20-14(13-6-7-16-18(8-13)31-11-30-16)9-19(27)33-25(20)23(29)22(28)21(15)24/h1-8,10,14,28-29H,9,11H2/t14-/m1/s1
InChIKeyWFJSPEUJUTTXLH-CQSZACIVSA-N
MW444.40 g/mol
LogP4.04
Rot. Bonds2

About (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97425128) 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)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97425128
Molecular FormulaC25H16O8
Molecular Weight444.40 g/mol
Exact Mass444.08
IUPAC Name(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)c2c(c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)O1
InChIInChI=1S/C25H16O8/c26-15-10-17(12-4-2-1-3-5-12)32-24-20-14(13-6-7-16-18(8-13)31-11-30-16)9-19(27)33-25(20)23(29)22(28)21(15)24/h1-8,10,14,28-29H,9,11H2/t14-/m1/s1
InChIKeyWFJSPEUJUTTXLH-CQSZACIVSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(10S)-5,6-dihydroxy-2-phenyl-10-pyridin-4-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423998
5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827308
5,6-dihydroxy-10-(4-methoxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827157
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91638077
(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97426239
(10S)-5,6-dihydroxy-2-phenyl-10-quinolin-8-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424594
(10S)-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423808
(10S)-5,6-dihydroxy-10-(4-oxochromen-3-yl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423817
5,6-dihydroxy-2-phenyl-10-quinoxalin-5-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826018
5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826725
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637654
(10S)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424899

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97425128) is (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)O1.
What is the InChIKey of (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is WFJSPEUJUTTXLH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H16O8/c26-15-10-17(12-4-2-1-3-5-12)32-24-20-14(13-6-7-16-18(8-13)31-11-30-16)9-19(27)33-25(20)23(29)22(28)21(15)24/h1-8,10,14,28-29H,9,11H2/t14-/m1/s1.
What are the key properties of (10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-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)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97425128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).