methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate

C22H29IO11 — CID 134937438

About methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate

methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate (PubChem CID 134937438) has the molecular formula C22H29IO11 and a molecular weight of 596.37 g/mol. Its IUPAC name is methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate
• PubChem CID: 134937438
• Molecular Formula: C22H29IO11
• Molecular Weight: 596.37 g/mol
• Exact Mass: 596.08
• IUPAC Name: methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate
• SMILES: COC(=O)c1c(C)c(I)c(OC2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC)[C@H]2OC(C)=O)c(OC)c1OC
• InChI: InChI=1S/C22H29IO11/c1-9-13(21(26)30-8)16(27-5)19(29-7)17(14(9)23)34-22-20(33-12(4)25)18(28-6)15(10(2)31-22)32-11(3)24/h10,15,18,20,22H,1-8H3/t10-,15-,18+,20+,22?/m0/s1
• InChIKey: QQUIJWIGTZKHCY-NQLZLPHXSA-N
• XLogP: 2.41
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.37
LogP ≤ 5	2.41
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate?

The IUPAC name of methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate (CID 134937438) is methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate.

What is the SMILES notation for methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate?

The canonical SMILES for methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate is COC(=O)c1c(C)c(I)c(OC2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC)[C@H]2OC(C)=O)c(OC)c1OC.

What is the InChIKey of methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate?

The InChIKey is QQUIJWIGTZKHCY-NQLZLPHXSA-N. The full InChI is InChI=1S/C22H29IO11/c1-9-13(21(26)30-8)16(27-5)19(29-7)17(14(9)23)34-22-20(33-12(4)25)18(28-6)15(10(2)31-22)32-11(3)24/h10,15,18,20,22H,1-8H3/t10-,15-,18+,20+,22?/m0/s1.

What are the key properties of methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate?

methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate has a molecular weight of 596.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3R,4R,5S,6S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoate is sourced from PubChem (CID 134937438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).