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

C33H54O7 — CID 21459811

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

2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol (PubChem CID 21459811) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol
• PubChem CID: 21459811
• Molecular Formula: C33H54O7
• Molecular Weight: 562.79 g/mol
• Exact Mass: 562.39
• IUPAC Name: 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C33H54O7/c1-17-8-13-33(37-16-17)18(2)26-25(40-33)15-24-22-7-6-20-14-21(39-30-29(36)28(35)27(34)19(3)38-30)9-11-31(20,4)23(22)10-12-32(24,26)5/h17-30,34-36H,6-16H2,1-5H3
• InChIKey: DFKNLZAVFFVGTH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.79
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol (CID 21459811) is 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol.

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

The canonical SMILES for 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C.

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

The InChIKey is DFKNLZAVFFVGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O7/c1-17-8-13-33(37-16-17)18(2)26-25(40-33)15-24-22-7-6-20-14-21(39-30-29(36)28(35)27(34)19(3)38-30)9-11-31(20,4)23(22)10-12-32(24,26)5/h17-30,34-36H,6-16H2,1-5H3.

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

2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol has a molecular weight of 562.79 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 21459811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).