2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C52H64O14 — CID 54715168

About 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54715168) has the molecular formula C52H64O14 and a molecular weight of 913.07 g/mol. Its IUPAC name is 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

• Compound Name: 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
• PubChem CID: 54715168
• Molecular Formula: C52H64O14
• Molecular Weight: 913.07 g/mol
• Exact Mass: 912.43
• IUPAC Name: 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OCC(O)C3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OCC(O)C2OC(=O)C(O)=C2O)C1=O
• InChI: InChI=1S/C52H64O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)39(25-51(35,7)8)63-27-37(53)47-43(57)45(59)49(61)65-47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)40(26-52(36,9)10)64-28-38(54)48-44(58)46(60)50(62)66-48/h11-24,37-40,47-48,53-54,57-60H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
• InChIKey: BTTZZCUMAKAMHO-DKLMTRRASA-N
• XLogP: 8.18
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	913.07
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

The IUPAC name of 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 54715168) is 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

What is the SMILES notation for 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

The canonical SMILES for 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OCC(O)C3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OCC(O)C2OC(=O)C(O)=C2O)C1=O.

What is the InChIKey of 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

The InChIKey is BTTZZCUMAKAMHO-DKLMTRRASA-N. The full InChI is InChI=1S/C52H64O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)39(25-51(35,7)8)63-27-37(53)47-43(57)45(59)49(61)65-47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)40(26-52(36,9)10)64-28-38(54)48-44(58)46(60)50(62)66-48/h11-24,37-40,47-48,53-54,57-60H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+.

What are the key properties of 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?

2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 913.07 g/mol, XLogP of 8.18, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54715168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).