4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one

C32H54O6 — CID 20979977

About 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one

4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one (PubChem CID 20979977) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one
• PubChem CID: 20979977
• Molecular Formula: C32H54O6
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.39
• IUPAC Name: 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one
• SMILES: C=CC=CC(C)CC(C)C(O)C(C)CC(C)=CC(C)C(O)C(C)C=CC(O)CC1OC(=O)C(C)C(O)C1C
• InChI: InChI=1S/C32H54O6/c1-10-11-12-19(2)15-22(5)30(35)24(7)17-20(3)16-23(6)29(34)21(4)13-14-27(33)18-28-25(8)31(36)26(9)32(37)38-28/h10-14,16,19,21-31,33-36H,1,15,17-18H2,2-9H3
• InChIKey: LALVYOXFGFMAOZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one?

The IUPAC name of 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one (CID 20979977) is 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one.

What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one?

The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one is C=CC=CC(C)CC(C)C(O)C(C)CC(C)=CC(C)C(O)C(C)C=CC(O)CC1OC(=O)C(C)C(O)C1C.

What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one?

The InChIKey is LALVYOXFGFMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O6/c1-10-11-12-19(2)15-22(5)30(35)24(7)17-20(3)16-23(6)29(34)21(4)13-14-27(33)18-28-25(8)31(36)26(9)32(37)38-28/h10-14,16,19,21-31,33-36H,1,15,17-18H2,2-9H3.

What are the key properties of 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one?

4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one has a molecular weight of 534.78 g/mol, XLogP of 5.22, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3,5-dimethyl-6-(2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl)oxan-2-one is sourced from PubChem (CID 20979977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).