[(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-(3-chlorophenyl)triazol-1-yl]acetate

C32H28ClN3O9 — CID 164612700

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-(3-chlorophenyl)triazol-1-yl]acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5cccc(Cl)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H28ClN3O9/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)16-5-4-6-18(33)7-16/h4-12,21,28-30H,13-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
InChIKeySQSWUVCXTGDQPO-MMNYTADISA-N
MW634.04 g/mol
LogP4.57
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-(3-chlorophenyl)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-(3-chlorophenyl)triazol-1-yl]acetate (PubChem CID 164612700) has the molecular formula C32H28ClN3O9 and a molecular weight of 634.04 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-(3-chlorophenyl)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-(3-chlorophenyl)triazol-1-yl]acetate
PubChem CID164612700
Molecular FormulaC32H28ClN3O9
Molecular Weight634.04 g/mol
Exact Mass633.15
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-(3-chlorophenyl)triazol-1-yl]acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5cccc(Cl)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H28ClN3O9/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)16-5-4-6-18(33)7-16/h4-12,21,28-30H,13-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
InChIKeySQSWUVCXTGDQPO-MMNYTADISA-N
XLogP4.57
TPSA129.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.04
LogP ≤ 54.57
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-(3-chlorophenyl)triazol-1-yl]acetate with MolForge

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Related Compounds

[(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
[(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] acetate
CID 14160030
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
[(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] pyridine-3-carboxylate
CID 71819030
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 127051812
[(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate
CID 71541614
(5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 25033285
[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 44545655
[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate
CID 164621393

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-(3-chlorophenyl)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-(3-chlorophenyl)triazol-1-yl]acetate (CID 164612700) 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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)triazol-1-yl]acetate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(-c5cccc(Cl)c5)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-(3-chlorophenyl)triazol-1-yl]acetate?
The InChIKey is SQSWUVCXTGDQPO-MMNYTADISA-N. The full InChI is InChI=1S/C32H28ClN3O9/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)16-5-4-6-18(33)7-16/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-(3-chlorophenyl)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-(3-chlorophenyl)triazol-1-yl]acetate has a molecular weight of 634.04 g/mol, XLogP of 4.57, 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-(3-chlorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 164612700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).