4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid

C33H31N3O10 — CID 122177355

IUPAC4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3cn(Cc5ccc(C(=O)O)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H31N3O10/c1-40-26-8-19(9-27(41-2)31(26)42-3)28-21-10-24-25(46-16-45-24)11-22(21)30(23-15-44-33(39)29(23)28)43-14-20-13-36(35-34-20)12-17-4-6-18(7-5-17)32(37)38/h4-11,13,23,28-30H,12,14-16H2,1-3H3,(H,37,38)/t23-,28+,29-,30+/m0/s1
InChIKeyHPFUNFODUWKKQC-VQCLQPKNSA-N
MW629.62 g/mol
LogP3.97
Rot. Bonds10

About 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid

4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 122177355) has the molecular formula C33H31N3O10 and a molecular weight of 629.62 g/mol. Its IUPAC name is 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid
PubChem CID122177355
Molecular FormulaC33H31N3O10
Molecular Weight629.62 g/mol
Exact Mass629.20
IUPAC Name4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3cn(Cc5ccc(C(=O)O)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H31N3O10/c1-40-26-8-19(9-27(41-2)31(26)42-3)28-21-10-24-25(46-16-45-24)11-22(21)30(23-15-44-33(39)29(23)28)43-14-20-13-36(35-34-20)12-17-4-6-18(7-5-17)32(37)38/h4-11,13,23,28-30H,12,14-16H2,1-3H3,(H,37,38)/t23-,28+,29-,30+/m0/s1
InChIKeyHPFUNFODUWKKQC-VQCLQPKNSA-N
XLogP3.97
TPSA149.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid (CID 122177355) is 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3cn(Cc5ccc(C(=O)O)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is HPFUNFODUWKKQC-VQCLQPKNSA-N. The full InChI is InChI=1S/C33H31N3O10/c1-40-26-8-19(9-27(41-2)31(26)42-3)28-21-10-24-25(46-16-45-24)11-22(21)30(23-15-44-33(39)29(23)28)43-14-20-13-36(35-34-20)12-17-4-6-18(7-5-17)32(37)38/h4-11,13,23,28-30H,12,14-16H2,1-3H3,(H,37,38)/t23-,28+,29-,30+/m0/s1.
What are the key properties of 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid?
4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 629.62 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxymethyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122177355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).