[(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate

C32H28FN3O9 — CID 164624531

IUPAC[(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5ccc(F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H28FN3O9/c1-39-25-8-17(9-26(40-2)31(25)41-3)28-19-10-23-24(44-15-43-23)11-20(19)30(21-14-42-32(38)29(21)28)45-27(37)13-36-12-22(34-35-36)16-4-6-18(33)7-5-16/h4-12,21,28-30H,13-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
InChIKeyCDKNAEMZWWVJET-MMNYTADISA-N
MW617.59 g/mol
LogP4.06
Rot. Bonds8

About [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate

[(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate (PubChem CID 164624531) has the molecular formula C32H28FN3O9 and a molecular weight of 617.59 g/mol. Its IUPAC name is [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Name[(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate
PubChem CID164624531
Molecular FormulaC32H28FN3O9
Molecular Weight617.59 g/mol
Exact Mass617.18
IUPAC Name[(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5ccc(F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H28FN3O9/c1-39-25-8-17(9-26(40-2)31(25)41-3)28-19-10-23-24(44-15-43-23)11-20(19)30(21-14-42-32(38)29(21)28)45-27(37)13-36-12-22(34-35-36)16-4-6-18(33)7-5-16/h4-12,21,28-30H,13-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
InChIKeyCDKNAEMZWWVJET-MMNYTADISA-N
XLogP4.06
TPSA129.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate?
The IUPAC name of [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate (CID 164624531) is [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate?
The canonical SMILES for [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5ccc(F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate?
The InChIKey is CDKNAEMZWWVJET-MMNYTADISA-N. The full InChI is InChI=1S/C32H28FN3O9/c1-39-25-8-17(9-26(40-2)31(25)41-3)28-19-10-23-24(44-15-43-23)11-20(19)30(21-14-42-32(38)29(21)28)45-27(37)13-36-12-22(34-35-36)16-4-6-18(33)7-5-16/h4-12,21,28-30H,13-15H2,1-3H3/t21-,28+,29-,30-/m0/s1.
What are the key properties of [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate?
[(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate has a molecular weight of 617.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,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] 2-[4-(4-fluorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 164624531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).