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

C28H29ClO11 — CID 153338140

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

[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate (PubChem CID 153338140) has the molecular formula C28H29ClO11 and a molecular weight of 576.98 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
• PubChem CID: 153338140
• Molecular Formula: C28H29ClO11
• Molecular Weight: 576.98 g/mol
• Exact Mass: 576.14
• IUPAC Name: [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
• SMILES: CCOc1ccc(C(=O)c2cc([C@@H]3OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
• InChI: InChI=1S/C28H29ClO11/c1-6-35-20-10-7-18(8-11-20)23(34)21-13-19(9-12-22(21)29)24-25(36-14(2)30)26(37-15(3)31)27(38-16(4)32)28(40-24)39-17(5)33/h7-13,24-28H,6H2,1-5H3/t24-,25-,26+,27-,28?/m0/s1
• InChIKey: ONFLFBMHWBEGHX-DOEHWDRQSA-N
• XLogP: 3.73
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.98
LogP ≤ 5	3.73
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 [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate?

The IUPAC name of [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate (CID 153338140) is [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate.

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

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

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

The InChIKey is ONFLFBMHWBEGHX-DOEHWDRQSA-N. The full InChI is InChI=1S/C28H29ClO11/c1-6-35-20-10-7-18(8-11-20)23(34)21-13-19(9-12-22(21)29)24-25(36-14(2)30)26(37-15(3)31)27(38-16(4)32)28(40-24)39-17(5)33/h7-13,24-28H,6H2,1-5H3/t24-,25-,26+,27-,28?/m0/s1.

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

[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate has a molecular weight of 576.98 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate is sourced from PubChem (CID 153338140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).