6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H40FNO11 — CID 78069844

About 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 78069844) has the molecular formula C31H40FNO11 and a molecular weight of 621.66 g/mol. Its IUPAC name is 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 78069844
• Molecular Formula: C31H40FNO11
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.26
• IUPAC Name: 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)c1nc(C(C)C)c(COC2OC(C(=O)O)C(O)C(O)C2O)c(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
• InChI: InChI=1S/C31H40FNO11/c1-14(2)24-20(10-9-18(34)11-19(35)12-22(36)37)23(16-5-7-17(32)8-6-16)21(25(33-24)15(3)4)13-43-31-28(40)26(38)27(39)29(44-31)30(41)42/h5-10,14-15,18-19,26-29,31,34-35,38-40H,11-13H2,1-4H3,(H,36,37)(H,41,42)
• InChIKey: AKMUKCNIVAOAKJ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 207.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 78069844) is 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)c1nc(C(C)C)c(COC2OC(C(=O)O)C(O)C(O)C2O)c(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O.

What is the InChIKey of 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is AKMUKCNIVAOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FNO11/c1-14(2)24-20(10-9-18(34)11-19(35)12-22(36)37)23(16-5-7-17(32)8-6-16)21(25(33-24)15(3)4)13-43-31-28(40)26(38)27(39)29(44-31)30(41)42/h5-10,14-15,18-19,26-29,31,34-35,38-40H,11-13H2,1-4H3,(H,36,37)(H,41,42).

What are the key properties of 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 621.66 g/mol, XLogP of 2.14, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 78069844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).