methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate

C23H22N4O7 — CID 11886665

IUPACmethyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C23H22N4O7/c1-30-22(28)17-11-27(26-25-17)18-12-31-21-19(13-32-20(18)21)34-23(29)24-14-7-9-16(10-8-14)33-15-5-3-2-4-6-15/h2-11,18-21H,12-13H2,1H3,(H,24,29)/t18-,19+,20+,21+/m0/s1
InChIKeyTUIMLOZGSLVESN-DOIPELPJSA-N
MW466.45 g/mol
LogP2.81
Rot. Bonds6

About methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate

methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate (PubChem CID 11886665) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
PubChem CID11886665
Molecular FormulaC23H22N4O7
Molecular Weight466.45 g/mol
Exact Mass466.15
IUPAC Namemethyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C23H22N4O7/c1-30-22(28)17-11-27(26-25-17)18-12-31-21-19(13-32-20(18)21)34-23(29)24-14-7-9-16(10-8-14)33-15-5-3-2-4-6-15/h2-11,18-21H,12-13H2,1H3,(H,24,29)/t18-,19+,20+,21+/m0/s1
InChIKeyTUIMLOZGSLVESN-DOIPELPJSA-N
XLogP2.81
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

[3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73134873
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944
[(3S,3aR,6R,6aS)-3-(5-phenylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11886005
[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 73133184
methyl 1-[(3R,3aR,6S,6aS)-3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 163161208
methyl 1-[(3S,3aS,6R,6aR)-3-(pyridin-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162843746
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 163169989
methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162805284
[(3R,3aR,6R,6aR)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 162882413
[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11886067
[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 73134197
[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 73133644

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate (CID 11886665) is methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1.
What is the InChIKey of methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate?
The InChIKey is TUIMLOZGSLVESN-DOIPELPJSA-N. The full InChI is InChI=1S/C23H22N4O7/c1-30-22(28)17-11-27(26-25-17)18-12-31-21-19(13-32-20(18)21)34-23(29)24-14-7-9-16(10-8-14)33-15-5-3-2-4-6-15/h2-11,18-21H,12-13H2,1H3,(H,24,29)/t18-,19+,20+,21+/m0/s1.
What are the key properties of methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate has a molecular weight of 466.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 11886665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).