[(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C31H36O13 — CID 135043420

About [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 135043420) has the molecular formula C31H36O13 and a molecular weight of 616.62 g/mol. Its IUPAC name is [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 135043420
• Molecular Formula: C31H36O13
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.22
• IUPAC Name: [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: COc1cc(OCc2ccccc2)c(C(C)=O)c(OC)c1[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C31H36O13/c1-16(32)25-23(40-14-21-11-9-8-10-12-21)13-22(37-6)26(28(25)38-7)29-31(43-20(5)36)30(42-19(4)35)27(41-18(3)34)24(44-29)15-39-17(2)33/h8-13,24,27,29-31H,14-15H2,1-7H3/t24?,27-,29+,30?,31?/m1/s1
• InChIKey: BLBHANJYFOYFNK-NHBXXIHUSA-N
• XLogP: 3.28
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 135043420) is [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is COc1cc(OCc2ccccc2)c(C(C)=O)c(OC)c1[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is BLBHANJYFOYFNK-NHBXXIHUSA-N. The full InChI is InChI=1S/C31H36O13/c1-16(32)25-23(40-14-21-11-9-8-10-12-21)13-22(37-6)26(28(25)38-7)29-31(43-20(5)36)30(42-19(4)35)27(41-18(3)34)24(44-29)15-39-17(2)33/h8-13,24,27,29-31H,14-15H2,1-7H3/t24?,27-,29+,30?,31?/m1/s1.

What are the key properties of [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 616.62 g/mol, XLogP of 3.28, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-6-(3-acetyl-2,6-dimethoxy-4-phenylmethoxyphenyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135043420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).