[3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate

C28H33ClO10 — CID 123480356

About [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 123480356) has the molecular formula C28H33ClO10 and a molecular weight of 565.02 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 123480356
• Molecular Formula: C28H33ClO10
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.18
• IUPAC Name: [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2cc(C)c(C(C)CCl)c3ccccc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C28H33ClO10/c1-14-11-22(20-9-7-8-10-21(20)24(14)15(2)12-29)38-28-27(37-19(6)33)26(36-18(5)32)25(35-17(4)31)23(39-28)13-34-16(3)30/h7-11,15,23,25-28H,12-13H2,1-6H3
• InChIKey: XKNBVEILWMEVHV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate (CID 123480356) is [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(C)c(C(C)CCl)c3ccccc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is XKNBVEILWMEVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClO10/c1-14-11-22(20-9-7-8-10-21(20)24(14)15(2)12-29)38-28-27(37-19(6)33)26(36-18(5)32)25(35-17(4)31)23(39-28)13-34-16(3)30/h7-11,15,23,25-28H,12-13H2,1-6H3.

What are the key properties of [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 565.02 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[4-(1-chloropropan-2-yl)-3-methylnaphthalen-1-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 123480356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).