3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one

C27H44O9 — CID 6439478

About 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one

3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one (PubChem CID 6439478) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one.

Molecular Properties

• Compound Name: 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
• PubChem CID: 6439478
• Molecular Formula: C27H44O9
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.30
• IUPAC Name: 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
• SMILES: CC(C)CC/C=C/C=C/CC/C=C/C=C/CC(C)C(O)C(O)C(O)C(O)C(O)C1OC(=O)C(O)C1O
• InChI: InChI=1S/C27H44O9/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(3)19(28)20(29)21(30)22(31)23(32)26-24(33)25(34)27(35)36-26/h5,7-12,14,17-26,28-34H,4,6,13,15-16H2,1-3H3/b7-5+,10-8+,11-9+,14-12+
• InChIKey: QOXADYBJIYSAHC-MSPXPRSUSA-N
• XLogP: 0.91
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?

The IUPAC name of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one (CID 6439478) is 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one.

What is the SMILES notation for 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?

The canonical SMILES for 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one is CC(C)CC/C=C/C=C/CC/C=C/C=C/CC(C)C(O)C(O)C(O)C(O)C(O)C1OC(=O)C(O)C1O.

What is the InChIKey of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?

The InChIKey is QOXADYBJIYSAHC-MSPXPRSUSA-N. The full InChI is InChI=1S/C27H44O9/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(3)19(28)20(29)21(30)22(31)23(32)26-24(33)25(34)27(35)36-26/h5,7-12,14,17-26,28-34H,4,6,13,15-16H2,1-3H3/b7-5+,10-8+,11-9+,14-12+.

What are the key properties of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?

3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one has a molecular weight of 512.64 g/mol, XLogP of 0.91, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20-dimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one is sourced from PubChem (CID 6439478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).