[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate

C27H31ClO9 — CID 123737769

About [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate

[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 123737769) has the molecular formula C27H31ClO9 and a molecular weight of 534.99 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 123737769
• Molecular Formula: C27H31ClO9
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.17
• IUPAC Name: [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CCOc1ccc(Cc2cc(C3OC(CO)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)ccc2Cl)cc1
• InChI: InChI=1S/C27H31ClO9/c1-5-33-21-9-6-18(7-10-21)12-20-13-19(8-11-22(20)28)24-26(35-16(3)31)27(36-17(4)32)25(34-15(2)30)23(14-29)37-24/h6-11,13,23-27,29H,5,12,14H2,1-4H3
• InChIKey: IBDLDDROVCTNCT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate (CID 123737769) is [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate is CCOc1ccc(Cc2cc(C3OC(CO)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)ccc2Cl)cc1.

What is the InChIKey of [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is IBDLDDROVCTNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClO9/c1-5-33-21-9-6-18(7-10-21)12-20-13-19(8-11-22(20)28)24-26(35-16(3)31)27(36-17(4)32)25(34-15(2)30)23(14-29)37-24/h6-11,13,23-27,29H,5,12,14H2,1-4H3.

What are the key properties of [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate?

[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 534.99 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 123737769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).