methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

C31H30N2O7 — CID 118714138

IUPACmethyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)[C@H]1C(c2nc3cc(C)c(C)cc3[nH]2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C31H30N2O7/c1-15-7-21-22(8-16(15)2)33-30(32-21)20-9-17-10-23-24(40-14-39-23)13-19(17)27(28(20)31(34)38-6)18-11-25(35-3)29(37-5)26(12-18)36-4/h7-13,27-28H,14H2,1-6H3,(H,32,33)/t27-,28+/m1/s1
InChIKeyMOFBHHODSRDBMT-IZLXSDGUSA-N
MW542.59 g/mol
LogP5.41
Rot. Bonds6

About methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (PubChem CID 118714138) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
PubChem CID118714138
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Namemethyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)[C@H]1C(c2nc3cc(C)c(C)cc3[nH]2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
InChIInChI=1S/C31H30N2O7/c1-15-7-21-22(8-16(15)2)33-30(32-21)20-9-17-10-23-24(40-14-39-23)13-19(17)27(28(20)31(34)38-6)18-11-25(35-3)29(37-5)26(12-18)36-4/h7-13,27-28H,14H2,1-6H3,(H,32,33)/t27-,28+/m1/s1
InChIKeyMOFBHHODSRDBMT-IZLXSDGUSA-N
XLogP5.41
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The IUPAC name of methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (CID 118714138) is methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is COC(=O)[C@H]1C(c2nc3cc(C)c(C)cc3[nH]2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3.
What is the InChIKey of methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The InChIKey is MOFBHHODSRDBMT-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-15-7-21-22(8-16(15)2)33-30(32-21)20-9-17-10-23-24(40-14-39-23)13-19(17)27(28(20)31(34)38-6)18-11-25(35-3)29(37-5)26(12-18)36-4/h7-13,27-28H,14H2,1-6H3,(H,32,33)/t27-,28+/m1/s1.
What are the key properties of methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R)-6-(5,6-dimethyl-1H-benzimidazol-2-yl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 118714138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).