10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C26H17ClO10 — CID 75491206

IUPAC10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2cc(Cl)cc3c2OCOC3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C26H17ClO10/c27-12-3-11-8-34-9-35-24(11)14(5-12)13-6-19(31)36-18-7-17(30)21-22(32)23(33)25(37-26(21)20(13)18)10-1-2-15(28)16(29)4-10/h1-5,7,13,28-30,33H,6,8-9H2
InChIKeyMFKONQFDLJACHR-UHFFFAOYSA-N
MW524.87 g/mol
LogP4.24
Rot. Bonds2

About 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 75491206) has the molecular formula C26H17ClO10 and a molecular weight of 524.87 g/mol. Its IUPAC name is 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID75491206
Molecular FormulaC26H17ClO10
Molecular Weight524.87 g/mol
Exact Mass524.05
IUPAC Name10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2cc(Cl)cc3c2OCOC3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C26H17ClO10/c27-12-3-11-8-34-9-35-24(11)14(5-12)13-6-19(31)36-18-7-17(30)21-22(32)23(33)25(37-26(21)20(13)18)10-1-2-15(28)16(29)4-10/h1-5,7,13,28-30,33H,6,8-9H2
InChIKeyMFKONQFDLJACHR-UHFFFAOYSA-N
XLogP4.24
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.87
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 75491206) is 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1CC(c2cc(Cl)cc3c2OCOC3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1.
What is the InChIKey of 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is MFKONQFDLJACHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClO10/c27-12-3-11-8-34-9-35-24(11)14(5-12)13-6-19(31)36-18-7-17(30)21-22(32)23(33)25(37-26(21)20(13)18)10-1-2-15(28)16(29)4-10/h1-5,7,13,28-30,33H,6,8-9H2.
What are the key properties of 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 524.87 g/mol, XLogP of 4.24, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 75491206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).