2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H19NO11 — CID 75491185

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C29H19NO11/c31-16-2-1-11(6-17(16)32)27-26(36)25(35)24-18(33)10-21-23(28(24)41-27)13(8-22(34)40-21)14-5-12-7-19-20(39-4-3-38-19)9-15(12)30-29(14)37/h1-2,5-7,9-10,13,31-33,36H,3-4,8H2,(H,30,37)
InChIKeyINXXDSIIBTTXSG-UHFFFAOYSA-N
MW557.47 g/mol
LogP3.34
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 75491185) has the molecular formula C29H19NO11 and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID75491185
Molecular FormulaC29H19NO11
Molecular Weight557.47 g/mol
Exact Mass557.10
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1CC(c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C29H19NO11/c31-16-2-1-11(6-17(16)32)27-26(36)25(35)24-18(33)10-21-23(28(24)41-27)13(8-22(34)40-21)14-5-12-7-19-20(39-4-3-38-19)9-15(12)30-29(14)37/h1-2,5-7,9-10,13,31-33,36H,3-4,8H2,(H,30,37)
InChIKeyINXXDSIIBTTXSG-UHFFFAOYSA-N
XLogP3.34
TPSA188.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 75491185) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1CC(c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is INXXDSIIBTTXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO11/c31-16-2-1-11(6-17(16)32)27-26(36)25(35)24-18(33)10-21-23(28(24)41-27)13(8-22(34)40-21)14-5-12-7-19-20(39-4-3-38-19)9-15(12)30-29(14)37/h1-2,5-7,9-10,13,31-33,36H,3-4,8H2,(H,30,37).
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 557.47 g/mol, XLogP of 3.34, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 75491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).