2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol

C33H54O8 — CID 72808810

About 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol

2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol (PubChem CID 72808810) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 72808810
• Molecular Formula: C33H54O8
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.38
• IUPAC Name: 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3
• InChIKey: UJJOTHZQHRLIPY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol (CID 72808810) is 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol?

The InChIKey is UJJOTHZQHRLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3.

What are the key properties of 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol?

2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol has a molecular weight of 578.79 g/mol, XLogP of 3.62, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 72808810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).