[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

C28H29ClO12 — CID 99638434

About [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 99638434) has the molecular formula C28H29ClO12 and a molecular weight of 592.98 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 99638434
• Molecular Formula: C28H29ClO12
• Molecular Weight: 592.98 g/mol
• Exact Mass: 592.13
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H29ClO12/c1-14(30)36-13-24-25(37-15(2)31)26(38-16(3)32)27(39-17(4)33)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(29)8-6-18/h5-10,12,24-28,35H,11,13H2,1-4H3/t24-,25+,26-,27-,28-/m0/s1
• InChIKey: JWTWVAVUQMMSIC-IXSXPGEMSA-N
• XLogP: 2.93
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.98
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (CID 99638434) is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is JWTWVAVUQMMSIC-IXSXPGEMSA-N. The full InChI is InChI=1S/C28H29ClO12/c1-14(30)36-13-24-25(37-15(2)31)26(38-16(3)32)27(39-17(4)33)28(41-24)40-20-9-10-21(23(35)12-20)22(34)11-18-5-7-19(29)8-6-18/h5-10,12,24-28,35H,11,13H2,1-4H3/t24-,25+,26-,27-,28-/m0/s1.

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

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 592.98 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 99638434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).