[3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate

C29H42O12 — CID 162812797

About [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate (PubChem CID 162812797) has the molecular formula C29H42O12 and a molecular weight of 582.64 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate
• PubChem CID: 162812797
• Molecular Formula: C29H42O12
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC(C)C=CC2C(C)=CC(OC(C)=O)CC2(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C29H42O12/c1-15-12-22(37-18(4)31)13-29(8,9)23(15)11-10-16(2)36-28-27(40-21(7)34)26(39-20(6)33)25(38-19(5)32)24(41-28)14-35-17(3)30/h10-12,16,22-28H,13-14H2,1-9H3
• InChIKey: JPQMILWUUDTYNB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate (CID 162812797) is [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)C=CC2C(C)=CC(OC(C)=O)CC2(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate?

The InChIKey is JPQMILWUUDTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O12/c1-15-12-22(37-18(4)31)13-29(8,9)23(15)11-10-16(2)36-28-27(40-21(7)34)26(39-20(6)33)25(38-19(5)32)24(41-28)14-35-17(3)30/h10-12,16,22-28H,13-14H2,1-9H3.

What are the key properties of [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate has a molecular weight of 582.64 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162812797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).