6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H29N3O12 — CID 162936936

IUPAC6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C30H29N3O12/c31-29(32)33-12-30(42)25(38)24(27(40)41)45-28(26(30)39)44-18-11-17-19(22(37)21(18)36)20(35)16(10-13-4-2-1-3-5-13)23(43-17)14-6-8-15(34)9-7-14/h1-9,11,24-26,28,34,36-39,42H,10,12H2,(H,40,41)(H4,31,32,33)
InChIKeyBZZRXXXARHXLMH-UHFFFAOYSA-N
MW623.57 g/mol
LogP0.08
Rot. Bonds8

About 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162936936) has the molecular formula C30H29N3O12 and a molecular weight of 623.57 g/mol. Its IUPAC name is 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162936936
Molecular FormulaC30H29N3O12
Molecular Weight623.57 g/mol
Exact Mass623.18
IUPAC Name6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C30H29N3O12/c31-29(32)33-12-30(42)25(38)24(27(40)41)45-28(26(30)39)44-18-11-17-19(22(37)21(18)36)20(35)16(10-13-4-2-1-3-5-13)23(43-17)14-6-8-15(34)9-7-14/h1-9,11,24-26,28,34,36-39,42H,10,12H2,(H,40,41)(H4,31,32,33)
InChIKeyBZZRXXXARHXLMH-UHFFFAOYSA-N
XLogP0.08
TPSA271.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 50.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162936936) is 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c(O)c2O)OC(C(=O)O)C1O.
What is the InChIKey of 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BZZRXXXARHXLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O12/c31-29(32)33-12-30(42)25(38)24(27(40)41)45-28(26(30)39)44-18-11-17-19(22(37)21(18)36)20(35)16(10-13-4-2-1-3-5-13)23(43-17)14-6-8-15(34)9-7-14/h1-9,11,24-26,28,34,36-39,42H,10,12H2,(H,40,41)(H4,31,32,33).
What are the key properties of 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 623.57 g/mol, XLogP of 0.08, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162936936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).