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

C33H41ClO11 — CID 59557723

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 59557723) has the molecular formula C33H41ClO11 and a molecular weight of 649.13 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 59557723
• Molecular Formula: C33H41ClO11
• Molecular Weight: 649.13 g/mol
• Exact Mass: 648.23
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: 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)c(CCOCCO)cc2Cl)cc1
• InChI: InChI=1S/C33H41ClO11/c1-6-23-7-9-24(10-8-23)15-26-16-27(25(17-28(26)34)11-13-40-14-12-35)30-32(43-21(4)38)33(44-22(5)39)31(42-20(3)37)29(45-30)18-41-19(2)36/h7-10,16-17,29-33,35H,6,11-15,18H2,1-5H3/t29-,30+,31-,32+,33+/m1/s1
• InChIKey: MICANUCVNARWJC-LNALEXQMSA-N
• XLogP: 3.84
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.13
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate (CID 59557723) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate is 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)c(CCOCCO)cc2Cl)cc1.

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

The InChIKey is MICANUCVNARWJC-LNALEXQMSA-N. The full InChI is InChI=1S/C33H41ClO11/c1-6-23-7-9-24(10-8-23)15-26-16-27(25(17-28(26)34)11-13-40-14-12-35)30-32(43-21(4)38)33(44-22(5)39)31(42-20(3)37)29(45-30)18-41-19(2)36/h7-10,16-17,29-33,35H,6,11-15,18H2,1-5H3/t29-,30+,31-,32+,33+/m1/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 649.13 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 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-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59557723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).