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

C30H34ClNO10 — CID 89442828

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 89442828) has the molecular formula C30H34ClNO10 and a molecular weight of 604.05 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 89442828
• Molecular Formula: C30H34ClNO10
• Molecular Weight: 604.05 g/mol
• Exact Mass: 603.19
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CON=CCc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
• InChI: InChI=1S/C30H34ClNO10/c1-17(33)38-16-26-28(39-18(2)34)30(41-20(4)36)29(40-19(3)35)27(42-26)23-10-11-25(31)24(15-23)14-22-8-6-21(7-9-22)12-13-32-37-5/h6-11,13,15,26-30H,12,14,16H2,1-5H3/t26-,27+,28-,29+,30+/m1/s1
• InChIKey: BRAALULQLZYIQY-MYOTWTRRSA-N
• XLogP: 3.90
• TPSA: 136.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.05
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 89442828) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]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-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CON=CCc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1.

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

The InChIKey is BRAALULQLZYIQY-MYOTWTRRSA-N. The full InChI is InChI=1S/C30H34ClNO10/c1-17(33)38-16-26-28(39-18(2)34)30(41-20(4)36)29(40-19(3)35)27(42-26)23-10-11-25(31)24(15-23)14-22-8-6-21(7-9-22)12-13-32-37-5/h6-11,13,15,26-30H,12,14,16H2,1-5H3/t26-,27+,28-,29+,30+/m1/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 604.05 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 11 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-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 89442828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).