[3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate

C33H62O7 — CID 123702546

About [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate

[3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 123702546) has the molecular formula C33H62O7 and a molecular weight of 570.85 g/mol. Its IUPAC name is [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate
• PubChem CID: 123702546
• Molecular Formula: C33H62O7
• Molecular Weight: 570.85 g/mol
• Exact Mass: 570.45
• IUPAC Name: [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COC(C(C)(C)C)C(C)(C)C(C)(C)C(O)C(C)(C)C(C)(C)C(CC(C)(C)C)OC(C)=O
• InChI: InChI=1S/C33H62O7/c1-21(2)25(36)38-19-23(35)20-39-27(29(7,8)9)33(16,17)32(14,15)26(37)31(12,13)30(10,11)24(40-22(3)34)18-28(4,5)6/h23-24,26-27,35,37H,1,18-20H2,2-17H3
• InChIKey: UOGURJXHGRWOEB-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate (CID 123702546) is [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(C(C)(C)C)C(C)(C)C(C)(C)C(O)C(C)(C)C(C)(C)C(CC(C)(C)C)OC(C)=O.

What is the InChIKey of [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate?

The InChIKey is UOGURJXHGRWOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O7/c1-21(2)25(36)38-19-23(35)20-39-27(29(7,8)9)33(16,17)32(14,15)26(37)31(12,13)30(10,11)24(40-22(3)34)18-28(4,5)6/h23-24,26-27,35,37H,1,18-20H2,2-17H3.

What are the key properties of [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate?

[3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 570.85 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123702546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).