[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C38H44O11 — CID 85372796

About [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 85372796) has the molecular formula C38H44O11 and a molecular weight of 676.76 g/mol. Its IUPAC name is [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 85372796
• Molecular Formula: C38H44O11
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.29
• IUPAC Name: [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: COC1OC(COC2C=CC(OC(C)=O)C(COC(C)=O)O2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C38H44O11/c1-26(39)42-24-32-31(47-27(2)40)19-20-34(48-32)43-25-33-35(44-21-28-13-7-4-8-14-28)36(45-22-29-15-9-5-10-16-29)37(38(41-3)49-33)46-23-30-17-11-6-12-18-30/h4-20,31-38H,21-25H2,1-3H3
• InChIKey: ZQQPNPXVJFVHGA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 85372796) is [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COC1OC(COC2C=CC(OC(C)=O)C(COC(C)=O)O2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is ZQQPNPXVJFVHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O11/c1-26(39)42-24-32-31(47-27(2)40)19-20-34(48-32)43-25-33-35(44-21-28-13-7-4-8-14-28)36(45-22-29-15-9-5-10-16-29)37(38(41-3)49-33)46-23-30-17-11-6-12-18-30/h4-20,31-38H,21-25H2,1-3H3.

What are the key properties of [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 676.76 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 85372796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).