5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione

C25H20O8 — CID 169178516

IUPAC5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
SMILESCOc1ccc(C2CC(=O)c3c(cc4c(c3O)C(c3ccc(O)cc3)CC(=O)O4)O2)cc1O
InChIInChI=1S/C25H20O8/c1-31-18-7-4-13(8-16(18)27)19-10-17(28)24-21(32-19)11-20-23(25(24)30)15(9-22(29)33-20)12-2-5-14(26)6-3-12/h2-8,11,15,19,26-27,30H,9-10H2,1H3
InChIKeyNLWOCGSZAQXVEC-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.96
Rot. Bonds3

About 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione

5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione (PubChem CID 169178516) has the molecular formula C25H20O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione.

Molecular Properties

Compound Name5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
PubChem CID169178516
Molecular FormulaC25H20O8
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
SMILESCOc1ccc(C2CC(=O)c3c(cc4c(c3O)C(c3ccc(O)cc3)CC(=O)O4)O2)cc1O
InChIInChI=1S/C25H20O8/c1-31-18-7-4-13(8-16(18)27)19-10-17(28)24-21(32-19)11-20-23(25(24)30)15(9-22(29)33-20)12-2-5-14(26)6-3-12/h2-8,11,15,19,26-27,30H,9-10H2,1H3
InChIKeyNLWOCGSZAQXVEC-UHFFFAOYSA-N
XLogP3.96
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
The IUPAC name of 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione (CID 169178516) is 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione.
What is the SMILES notation for 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
The canonical SMILES for 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione is COc1ccc(C2CC(=O)c3c(cc4c(c3O)C(c3ccc(O)cc3)CC(=O)O4)O2)cc1O.
What is the InChIKey of 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
The InChIKey is NLWOCGSZAQXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O8/c1-31-18-7-4-13(8-16(18)27)19-10-17(28)24-21(32-19)11-20-23(25(24)30)15(9-22(29)33-20)12-2-5-14(26)6-3-12/h2-8,11,15,19,26-27,30H,9-10H2,1H3.
What are the key properties of 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione has a molecular weight of 448.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione is sourced from PubChem (CID 169178516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).