[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate

C28H31ClO11 — CID 71117768

About [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 71117768) has the molecular formula C28H31ClO11 and a molecular weight of 579.00 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
• PubChem CID: 71117768
• Molecular Formula: C28H31ClO11
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.16
• IUPAC Name: [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
• SMILES: COC1(c2ccc(Cl)c(COc3ccccc3)c2)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C28H31ClO11/c1-16(30)35-15-24-25(37-17(2)31)26(38-18(3)32)27(39-19(4)33)28(34-5,40-24)21-11-12-23(29)20(13-21)14-36-22-9-7-6-8-10-22/h6-13,24-27H,14-15H2,1-5H3
• InChIKey: NDZBCEAMSWUECE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate (CID 71117768) is [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate is COC1(c2ccc(Cl)c(COc3ccccc3)c2)OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate?

The InChIKey is NDZBCEAMSWUECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClO11/c1-16(30)35-15-24-25(37-17(2)31)26(38-18(3)32)27(39-19(4)33)28(34-5,40-24)21-11-12-23(29)20(13-21)14-36-22-9-7-6-8-10-22/h6-13,24-27H,14-15H2,1-5H3.

What are the key properties of [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 579.00 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71117768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).