2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate

C29H25NO13 — CID 135721732

IUPAC2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate
SMILESCOc1cc(O)c2c(c1O)C(=O)c1oc(CC(O)c3cc4cc(C(=O)OCCN(C)C)oc(=O)c4c(O)c3O)cc1C2=O
InChIInChI=1S/C29H25NO13/c1-30(2)4-5-41-28(38)18-7-11-6-13(23(34)25(36)19(11)29(39)43-18)15(31)9-12-8-14-22(33)20-16(32)10-17(40-3)24(35)21(20)26(37)27(14)42-12/h6-8,10,15,31-32,34-36H,4-5,9H2,1-3H3
InChIKeyFWSRVDDWSJPTMT-UHFFFAOYSA-N
MW595.51 g/mol
LogP1.99
Rot. Bonds8

About 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate

2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate (PubChem CID 135721732) has the molecular formula C29H25NO13 and a molecular weight of 595.51 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate
PubChem CID135721732
Molecular FormulaC29H25NO13
Molecular Weight595.51 g/mol
Exact Mass595.13
IUPAC Name2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate
SMILESCOc1cc(O)c2c(c1O)C(=O)c1oc(CC(O)c3cc4cc(C(=O)OCCN(C)C)oc(=O)c4c(O)c3O)cc1C2=O
InChIInChI=1S/C29H25NO13/c1-30(2)4-5-41-28(38)18-7-11-6-13(23(34)25(36)19(11)29(39)43-18)15(31)9-12-8-14-22(33)20-16(32)10-17(40-3)24(35)21(20)26(37)27(14)42-12/h6-8,10,15,31-32,34-36H,4-5,9H2,1-3H3
InChIKeyFWSRVDDWSJPTMT-UHFFFAOYSA-N
XLogP1.99
TPSA217.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.51
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate (CID 135721732) is 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate is COc1cc(O)c2c(c1O)C(=O)c1oc(CC(O)c3cc4cc(C(=O)OCCN(C)C)oc(=O)c4c(O)c3O)cc1C2=O.
What is the InChIKey of 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The InChIKey is FWSRVDDWSJPTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO13/c1-30(2)4-5-41-28(38)18-7-11-6-13(23(34)25(36)19(11)29(39)43-18)15(31)9-12-8-14-22(33)20-16(32)10-17(40-3)24(35)21(20)26(37)27(14)42-12/h6-8,10,15,31-32,34-36H,4-5,9H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate has a molecular weight of 595.51 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 135721732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).