(Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid

C27H46O14 — CID 121464479

About (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid

(Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid (PubChem CID 121464479) has the molecular formula C27H46O14 and a molecular weight of 594.65 g/mol. Its IUPAC name is (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid
• PubChem CID: 121464479
• Molecular Formula: C27H46O14
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.29
• IUPAC Name: (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid
• SMILES: CCCC/C=C\C(OC1C(O)C(CO)OC(OC2CCOC(CC)C2OC2OC(C)C(O)C(O)C2O)C1O)C(=O)O
• InChI: InChI=1S/C27H46O14/c1-4-6-7-8-9-16(25(34)35)38-24-19(30)17(12-28)40-27(22(24)33)39-15-10-11-36-14(5-2)23(15)41-26-21(32)20(31)18(29)13(3)37-26/h8-9,13-24,26-33H,4-7,10-12H2,1-3H3,(H,34,35)/b9-8-
• InChIKey: BIWRWVSXSLUQJW-HJWRWDBZSA-N
• XLogP: -1.19
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid?

The IUPAC name of (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid (CID 121464479) is (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid.

What is the SMILES notation for (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid?

The canonical SMILES for (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid is CCCC/C=C\C(OC1C(O)C(CO)OC(OC2CCOC(CC)C2OC2OC(C)C(O)C(O)C2O)C1O)C(=O)O.

What is the InChIKey of (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid?

The InChIKey is BIWRWVSXSLUQJW-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H46O14/c1-4-6-7-8-9-16(25(34)35)38-24-19(30)17(12-28)40-27(22(24)33)39-15-10-11-36-14(5-2)23(15)41-26-21(32)20(31)18(29)13(3)37-26/h8-9,13-24,26-33H,4-7,10-12H2,1-3H3,(H,34,35)/b9-8-.

What are the key properties of (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid?

(Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid has a molecular weight of 594.65 g/mol, XLogP of -1.19, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[2-[2-ethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoct-3-enoic acid is sourced from PubChem (CID 121464479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).