ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate

C27H35NO11 — CID 58526264

About ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate

ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate (PubChem CID 58526264) has the molecular formula C27H35NO11 and a molecular weight of 549.57 g/mol. Its IUPAC name is ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate
• PubChem CID: 58526264
• Molecular Formula: C27H35NO11
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.22
• IUPAC Name: ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate
• SMILES: C=C1C=C(CC(=O)NCCCCCC(=O)OCC)c2ccc(OC3OC(COC=O)C(O)C(O)C3O)cc2O1
• InChI: InChI=1S/C27H35NO11/c1-3-36-23(31)7-5-4-6-10-28-22(30)12-17-11-16(2)37-20-13-18(8-9-19(17)20)38-27-26(34)25(33)24(32)21(39-27)14-35-15-29/h8-9,11,13,15,21,24-27,32-34H,2-7,10,12,14H2,1H3,(H,28,30)
• InChIKey: UYJLZBWXOFOGAA-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 170.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate?

The IUPAC name of ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate (CID 58526264) is ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate.

What is the SMILES notation for ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate?

The canonical SMILES for ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate is C=C1C=C(CC(=O)NCCCCCC(=O)OCC)c2ccc(OC3OC(COC=O)C(O)C(O)C3O)cc2O1.

What is the InChIKey of ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate?

The InChIKey is UYJLZBWXOFOGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO11/c1-3-36-23(31)7-5-4-6-10-28-22(30)12-17-11-16(2)37-20-13-18(8-9-19(17)20)38-27-26(34)25(33)24(32)21(39-27)14-35-15-29/h8-9,11,13,15,21,24-27,32-34H,2-7,10,12,14H2,1H3,(H,28,30).

What are the key properties of ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate?

ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate has a molecular weight of 549.57 g/mol, XLogP of 0.97, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[2-[7-[6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylidenechromen-4-yl]acetyl]amino]hexanoate is sourced from PubChem (CID 58526264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).