[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate

C28H31ClO10 — CID 150543634

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 150543634) has the molecular formula C28H31ClO10 and a molecular weight of 563.00 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 150543634
• Molecular Formula: C28H31ClO10
• Molecular Weight: 563.00 g/mol
• Exact Mass: 562.16
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate
• SMILES: CCOc1ccc(-c2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)ccc2Cl)cc1
• InChI: InChI=1S/C28H31ClO10/c1-6-34-21-10-7-19(8-11-21)22-13-20(9-12-23(22)29)25-27(37-17(4)32)28(38-18(5)33)26(36-16(3)31)24(39-25)14-35-15(2)30/h7-13,24-28H,6,14H2,1-5H3/t24-,25+,26-,27?,28+/m1/s1
• InChIKey: IGKGOPFNRPXMDW-CZHHUUKFSA-N
• XLogP: 4.20
• 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	563.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate (CID 150543634) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate is CCOc1ccc(-c2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)ccc2Cl)cc1.

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

The InChIKey is IGKGOPFNRPXMDW-CZHHUUKFSA-N. The full InChI is InChI=1S/C28H31ClO10/c1-6-34-21-10-7-19(8-11-21)22-13-20(9-12-23(22)29)25-27(37-17(4)32)28(38-18(5)33)26(36-16(3)31)24(39-25)14-35-15(2)30/h7-13,24-28H,6,14H2,1-5H3/t24-,25+,26-,27?,28+/m1/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 563.00 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-ethoxyphenyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 150543634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).