methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate

C37H35NO10 — CID 155681620

About methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate

methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate (PubChem CID 155681620) has the molecular formula C37H35NO10 and a molecular weight of 653.68 g/mol. Its IUPAC name is methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate.

Molecular Properties

• Compound Name: methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate
• PubChem CID: 155681620
• Molecular Formula: C37H35NO10
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.23
• IUPAC Name: methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate
• SMILES: COC(=O)c1c(C2OC2c2c(CCNC(=O)OCC3c4ccccc4-c4ccccc43)cc3c(c2OC)OCO3)ccc(OC)c1OC
• InChI: InChI=1S/C37H35NO10/c1-41-27-14-13-25(30(32(27)42-2)36(39)44-4)31-35(48-31)29-20(17-28-33(34(29)43-3)47-19-46-28)15-16-38-37(40)45-18-26-23-11-7-5-9-21(23)22-10-6-8-12-24(22)26/h5-14,17,26,31,35H,15-16,18-19H2,1-4H3,(H,38,40)
• InChIKey: HICBTWHPTSOLMK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 123.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	6.12
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 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?

The IUPAC name of methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate (CID 155681620) is methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate.

What is the SMILES notation for methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?

The canonical SMILES for methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate is COC(=O)c1c(C2OC2c2c(CCNC(=O)OCC3c4ccccc4-c4ccccc43)cc3c(c2OC)OCO3)ccc(OC)c1OC.

What is the InChIKey of methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?

The InChIKey is HICBTWHPTSOLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO10/c1-41-27-14-13-25(30(32(27)42-2)36(39)44-4)31-35(48-31)29-20(17-28-33(34(29)43-3)47-19-46-28)15-16-38-37(40)45-18-26-23-11-7-5-9-21(23)22-10-6-8-12-24(22)26/h5-14,17,26,31,35H,15-16,18-19H2,1-4H3,(H,38,40).

What are the key properties of methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?

methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate has a molecular weight of 653.68 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 155681620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).