3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one

C38H48O7 — CID 89318616

About 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one

3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one (PubChem CID 89318616) has the molecular formula C38H48O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one
• PubChem CID: 89318616
• Molecular Formula: C38H48O7
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.34
• IUPAC Name: 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one
• SMILES: C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OCC(O)C2OC(=O)C(O)=C2O)CC1(C)C
• InChI: InChI=1S/C38H48O7/c1-9-14-25(2)17-12-18-26(3)15-10-11-16-27(4)19-13-20-28(5)21-22-30-29(6)33(40)32(23-38(30,7)8)44-24-31(39)36-34(41)35(42)37(43)45-36/h9-22,31-32,36,39,41-42H,23-24H2,1-8H3/b11-10+,14-9+,18-12+,19-13+,22-21+,25-17+,26-15+,27-16+,28-20+
• InChIKey: IPDGOTZAACCWLG-ANOZJXIZSA-N
• XLogP: 7.89
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one?

The IUPAC name of 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one (CID 89318616) is 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one.

What is the SMILES notation for 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one?

The canonical SMILES for 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one is C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OCC(O)C2OC(=O)C(O)=C2O)CC1(C)C.

What is the InChIKey of 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one?

The InChIKey is IPDGOTZAACCWLG-ANOZJXIZSA-N. The full InChI is InChI=1S/C38H48O7/c1-9-14-25(2)17-12-18-26(3)15-10-11-16-27(4)19-13-20-28(5)21-22-30-29(6)33(40)32(23-38(30,7)8)44-24-31(39)36-34(41)35(42)37(43)45-36/h9-22,31-32,36,39,41-42H,23-24H2,1-8H3/b11-10+,14-9+,18-12+,19-13+,22-21+,25-17+,26-15+,27-16+,28-20+.

What are the key properties of 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one?

3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one has a molecular weight of 616.80 g/mol, XLogP of 7.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one is sourced from PubChem (CID 89318616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).