2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C46H66O8 — CID 73229467

About 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73229467) has the molecular formula C46H66O8 and a molecular weight of 747.03 g/mol. Its IUPAC name is 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 73229467
• Molecular Formula: C46H66O8
• Molecular Weight: 747.03 g/mol
• Exact Mass: 746.48
• IUPAC Name: 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C=CC=C(C)C=CC=C(C)C=CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C
• InChI: InChI=1S/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3
• InChIKey: VJHXSZGYVIKVEU-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.03
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73229467) is 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C=CC=C(C)C=CC=C(C)C=CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C.

What is the InChIKey of 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VJHXSZGYVIKVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3.

What are the key properties of 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 747.03 g/mol, XLogP of 7.51, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73229467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).