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

C26H29NO10 — CID 155681563

IUPACmethyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
SMILESC=CCOC(=O)NCCc1cc2c(c(OC)c1C1OC1c1ccc(OC)c(OC)c1C(=O)OC)OCO2
InChIInChI=1S/C26H29NO10/c1-6-11-34-26(29)27-10-9-14-12-17-22(36-13-35-17)23(32-4)18(14)24-20(37-24)15-7-8-16(30-2)21(31-3)19(15)25(28)33-5/h6-8,12,20,24H,1,9-11,13H2,2-5H3,(H,27,29)
InChIKeyUKSRCEYEBYNNIV-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.49
Rot. Bonds11

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

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (PubChem CID 155681563) has the molecular formula C26H29NO10 and a molecular weight of 515.52 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
PubChem CID155681563
Molecular FormulaC26H29NO10
Molecular Weight515.52 g/mol
Exact Mass515.18
IUPAC Namemethyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
SMILESC=CCOC(=O)NCCc1cc2c(c(OC)c1C1OC1c1ccc(OC)c(OC)c1C(=O)OC)OCO2
InChIInChI=1S/C26H29NO10/c1-6-11-34-26(29)27-10-9-14-12-17-22(36-13-35-17)23(32-4)18(14)24-20(37-24)15-7-8-16(30-2)21(31-3)19(15)25(28)33-5/h6-8,12,20,24H,1,9-11,13H2,2-5H3,(H,27,29)
InChIKeyUKSRCEYEBYNNIV-UHFFFAOYSA-N
XLogP3.49
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
The IUPAC name of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (CID 155681563) is methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.
What is the SMILES notation for methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
The canonical SMILES for methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is C=CCOC(=O)NCCc1cc2c(c(OC)c1C1OC1c1ccc(OC)c(OC)c1C(=O)OC)OCO2.
What is the InChIKey of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
The InChIKey is UKSRCEYEBYNNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO10/c1-6-11-34-26(29)27-10-9-14-12-17-22(36-13-35-17)23(32-4)18(14)24-20(37-24)15-7-8-16(30-2)21(31-3)19(15)25(28)33-5/h6-8,12,20,24H,1,9-11,13H2,2-5H3,(H,27,29).
What are the key properties of methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate has a molecular weight of 515.52 g/mol, XLogP of 3.49, 11 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-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is sourced from PubChem (CID 155681563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).