methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate

C27H33NO10 — CID 155681601

About methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate

methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (PubChem CID 155681601) has the molecular formula C27H33NO10 and a molecular weight of 531.56 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
• PubChem CID: 155681601
• Molecular Formula: C27H33NO10
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
• SMILES: COC(=O)c1c([C@@H]2O[C@H]2c2c(CCNC(=O)OC(C)(C)C)cc3c(c2OC)OCO3)ccc(OC)c1OC
• InChI: InChI=1S/C27H33NO10/c1-27(2,3)38-26(30)28-11-10-14-12-17-22(36-13-35-17)23(33-6)18(14)24-20(37-24)15-8-9-16(31-4)21(32-5)19(15)25(29)34-7/h8-9,12,20,24H,10-11,13H2,1-7H3,(H,28,30)/t20-,24-/m0/s1
• InChIKey: MBZQCYXTTIYUHP-RDPSFJRHSA-N
• XLogP: 4.11
• TPSA: 123.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

The IUPAC name of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (CID 155681601) is methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.

What is the SMILES notation for methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

The canonical SMILES for methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is COC(=O)c1c([C@@H]2O[C@H]2c2c(CCNC(=O)OC(C)(C)C)cc3c(c2OC)OCO3)ccc(OC)c1OC.

What is the InChIKey of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

The InChIKey is MBZQCYXTTIYUHP-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H33NO10/c1-27(2,3)38-26(30)28-11-10-14-12-17-22(36-13-35-17)23(33-6)18(14)24-20(37-24)15-8-9-16(31-4)21(32-5)19(15)25(29)34-7/h8-9,12,20,24H,10-11,13H2,1-7H3,(H,28,30)/t20-,24-/m0/s1.

What are the key properties of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?

methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate has a molecular weight of 531.56 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is sourced from PubChem (CID 155681601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).