[6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate

C37H52O10 — CID 121449603

About [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate

[6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 121449603) has the molecular formula C37H52O10 and a molecular weight of 656.81 g/mol. Its IUPAC name is [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate
• PubChem CID: 121449603
• Molecular Formula: C37H52O10
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate
• SMILES: CC(=O)OCC1OC(OCC2OC(OCC=C=CC3CCCCC3)C(OC(=O)c3ccccc3)C(C)C2C)C(OC(C)=O)C(C)C1C
• InChI: InChI=1S/C37H52O10/c1-23-25(3)33(44-28(6)39)37(46-31(23)21-42-27(5)38)43-22-32-24(2)26(4)34(47-35(40)30-18-11-8-12-19-30)36(45-32)41-20-14-13-17-29-15-9-7-10-16-29/h8,11-12,14,17-19,23-26,29,31-34,36-37H,7,9-10,15-16,20-22H2,1-6H3
• InChIKey: OOYOBBBNBSGUFX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate?

The IUPAC name of [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate (CID 121449603) is [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate.

What is the SMILES notation for [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate?

The canonical SMILES for [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate is CC(=O)OCC1OC(OCC2OC(OCC=C=CC3CCCCC3)C(OC(=O)c3ccccc3)C(C)C2C)C(OC(C)=O)C(C)C1C.

What is the InChIKey of [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate?

The InChIKey is OOYOBBBNBSGUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O10/c1-23-25(3)33(44-28(6)39)37(46-31(23)21-42-27(5)38)43-22-32-24(2)26(4)34(47-35(40)30-18-11-8-12-19-30)36(45-32)41-20-14-13-17-29-15-9-7-10-16-29/h8,11-12,14,17-19,23-26,29,31-34,36-37H,7,9-10,15-16,20-22H2,1-6H3.

What are the key properties of [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate?

[6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 656.81 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 121449603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).