[4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate

C30H32O8 — CID 89257735

About [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate (PubChem CID 89257735) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
• PubChem CID: 89257735
• Molecular Formula: C30H32O8
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.21
• IUPAC Name: [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
• SMILES: C=C(C)CC1C(COC(C)=O)OC(Oc2ccc3cc4ccccc4cc3c2)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C30H32O8/c1-17(2)12-26-27(16-34-18(3)31)38-30(29(36-20(5)33)28(26)35-19(4)32)37-25-11-10-23-13-21-8-6-7-9-22(21)14-24(23)15-25/h6-11,13-15,26-30H,1,12,16H2,2-5H3
• InChIKey: BPFUYUKREVSHGF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?

The IUPAC name of [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate (CID 89257735) is [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate is C=C(C)CC1C(COC(C)=O)OC(Oc2ccc3cc4ccccc4cc3c2)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?

The InChIKey is BPFUYUKREVSHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8/c1-17(2)12-26-27(16-34-18(3)31)38-30(29(36-20(5)33)28(26)35-19(4)32)37-25-11-10-23-13-21-8-6-7-9-22(21)14-24(23)15-25/h6-11,13-15,26-30H,1,12,16H2,2-5H3.

What are the key properties of [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate?

[4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate has a molecular weight of 520.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-anthracen-2-yloxy-3-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 89257735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).