methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate

C21H28N2O6 — CID 90285974

IUPACmethyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O6/c1-26-20(24)13-7-9-15(10-8-13)29-17-12-28-18-16(11-27-19(17)18)23-21(25)22-14-5-3-2-4-6-14/h7-10,14,16-19H,2-6,11-12H2,1H3,(H2,22,23,25)/t16-,17-,18+,19+/m0/s1
InChIKeyCJYCFGPMJPMVRM-INDMIFKZSA-N
MW404.46 g/mol
LogP2.02
Rot. Bonds5

About methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate

methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate (PubChem CID 90285974) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
PubChem CID90285974
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namemethyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O6/c1-26-20(24)13-7-9-15(10-8-13)29-17-12-28-18-16(11-27-19(17)18)23-21(25)22-14-5-3-2-4-6-14/h7-10,14,16-19H,2-6,11-12H2,1H3,(H2,22,23,25)/t16-,17-,18+,19+/m0/s1
InChIKeyCJYCFGPMJPMVRM-INDMIFKZSA-N
XLogP2.02
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(3S,3aR,6S,6aR)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
CID 90285975
[(3R,3aR,6R,6aR)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 162805470
1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 126613100
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 74700476
1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea
CID 90286052
1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 90285444
[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 163164889
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 74699955
1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 77105108
[3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 73133010
1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 126613273
1-O-methyl 4-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) benzene-1,4-dicarboxylate
CID 154593408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate (CID 90285974) is methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate is COC(=O)c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate?
The InChIKey is CJYCFGPMJPMVRM-INDMIFKZSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-26-20(24)13-7-9-15(10-8-13)29-17-12-28-18-16(11-27-19(17)18)23-21(25)22-14-5-3-2-4-6-14/h7-10,14,16-19H,2-6,11-12H2,1H3,(H2,22,23,25)/t16-,17-,18+,19+/m0/s1.
What are the key properties of methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate?
methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate has a molecular weight of 404.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate is sourced from PubChem (CID 90285974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).