16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one

C32H52O6 — CID 163108284

About 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one

16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one (PubChem CID 163108284) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one.

Molecular Properties

• Compound Name: 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
• PubChem CID: 163108284
• Molecular Formula: C32H52O6
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.38
• IUPAC Name: 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
• SMILES: CCOC(C)(C)C(O)CCC(C)C1CCC23C(=O)OC4(CCC12C)C1(C)CCC(O)C(C)(C)C1CC1OC143
• InChI: InChI=1S/C32H52O6/c1-9-36-27(5,6)23(34)11-10-19(2)20-12-15-30-25(35)38-31(17-16-28(20,30)7)29(8)14-13-22(33)26(3,4)21(29)18-24-32(30,31)37-24/h19-24,33-34H,9-18H2,1-8H3
• InChIKey: DMMSYNAFYVQAOC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

The IUPAC name of 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one (CID 163108284) is 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one.

What is the SMILES notation for 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

The canonical SMILES for 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one is CCOC(C)(C)C(O)CCC(C)C1CCC23C(=O)OC4(CCC12C)C1(C)CCC(O)C(C)(C)C1CC1OC143.

What is the InChIKey of 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

The InChIKey is DMMSYNAFYVQAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O6/c1-9-36-27(5,6)23(34)11-10-19(2)20-12-15-30-25(35)38-31(17-16-28(20,30)7)29(8)14-13-22(33)26(3,4)21(29)18-24-32(30,31)37-24/h19-24,33-34H,9-18H2,1-8H3.

What are the key properties of 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one?

16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one has a molecular weight of 532.76 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one is sourced from PubChem (CID 163108284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).