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

C38H51ClO11 — CID 166890654

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 166890654) has the molecular formula C38H51ClO11 and a molecular weight of 719.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 166890654
• Molecular Formula: C38H51ClO11
• Molecular Weight: 719.27 g/mol
• Exact Mass: 718.31
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: COC(C)(C)CCOC(C)(C)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/C38H51ClO11/c1-23(40)45-22-32-34(47-24(2)41)36(49-26(4)43)35(48-25(3)42)33(50-32)29-14-15-31(39)30(21-29)20-28-12-10-27(11-13-28)16-17-38(7,8)46-19-18-37(5,6)44-9/h10-15,21,32-36H,16-20,22H2,1-9H3/t32-,33+,34-,35+,36+/m1/s1
• InChIKey: WKKLYHPJQSDHRQ-FMRHBUHZSA-N
• XLogP: 6.27
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.27
LogP ≤ 5	6.27
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 [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 166890654) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is COC(C)(C)CCOC(C)(C)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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is WKKLYHPJQSDHRQ-FMRHBUHZSA-N. The full InChI is InChI=1S/C38H51ClO11/c1-23(40)45-22-32-34(47-24(2)41)36(49-26(4)43)35(48-25(3)42)33(50-32)29-14-15-31(39)30(21-29)20-28-12-10-27(11-13-28)16-17-38(7,8)46-19-18-37(5,6)44-9/h10-15,21,32-36H,16-20,22H2,1-9H3/t32-,33+,34-,35+,36+/m1/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 719.27 g/mol, XLogP of 6.27, 16 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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 166890654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).