2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C33H56O15 — CID 162822895

About 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162822895) has the molecular formula C33H56O15 and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162822895
• Molecular Formula: C33H56O15
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.36
• IUPAC Name: 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(=CCCC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CO
• InChI: InChI=1S/C33H56O15/c1-16(9-7-11-18(3)14-34)8-6-10-17(2)12-13-43-33-30(48-32-28(42)26(40)23(37)20(5)45-32)29(24(38)21(15-35)46-33)47-31-27(41)25(39)22(36)19(4)44-31/h8,11-12,19-42H,6-7,9-10,13-15H2,1-5H3
• InChIKey: UJDWYKQMIYNGLA-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 237.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162822895) is 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC(=CCCC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CO.

What is the InChIKey of 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is UJDWYKQMIYNGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O15/c1-16(9-7-11-18(3)14-34)8-6-10-17(2)12-13-43-33-30(48-32-28(42)26(40)23(37)20(5)45-32)29(24(38)21(15-35)46-33)47-31-27(41)25(39)22(36)19(4)44-31/h8,11-12,19-42H,6-7,9-10,13-15H2,1-5H3.

What are the key properties of 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 692.80 g/mol, XLogP of -1.10, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162822895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).