N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide

C16H21NO4 — CID 155915781

IUPACN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)N[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C)c1
InChIInChI=1S/C16H21NO4/c1-8-4-9(2)13(10(3)5-8)16(19)17-11-6-20-15-12(18)7-21-14(11)15/h4-5,11-12,14-15,18H,6-7H2,1-3H3,(H,17,19)/t11-,12-,14-,15-/m1/s1
InChIKeyZPUHJTGLEZCFHD-QHSBEEBCSA-N
MW291.35 g/mol
LogP0.87
Rot. Bonds2

About N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide

N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide (PubChem CID 155915781) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide
PubChem CID155915781
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)N[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C)c1
InChIInChI=1S/C16H21NO4/c1-8-4-9(2)13(10(3)5-8)16(19)17-11-6-20-15-12(18)7-21-14(11)15/h4-5,11-12,14-15,18H,6-7H2,1-3H3,(H,17,19)/t11-,12-,14-,15-/m1/s1
InChIKeyZPUHJTGLEZCFHD-QHSBEEBCSA-N
XLogP0.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide with MolForge

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Related Compounds

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide;formic acid
CID 163340811
1-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)urea
CID 162414640
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide
CID 155912978
N-[(1S,2S)-2-hydroxycyclohexyl]-2,4,6-trimethylbenzamide
CID 104957100
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2,5-dimethylphenyl)acetamide
CID 155915771
methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate
CID 156585419
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 155912059
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-phenylbenzamide
CID 155917126
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-ethoxybenzamide
CID 155914260
N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 155913999
2,4,6-trimethyl-N-(4-oxocyclohexyl)benzamide
CID 43652786
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 156585287

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide (CID 155915781) is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)N[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c(C)c1.
What is the InChIKey of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide?
The InChIKey is ZPUHJTGLEZCFHD-QHSBEEBCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-8-4-9(2)13(10(3)5-8)16(19)17-11-6-20-15-12(18)7-21-14(11)15/h4-5,11-12,14-15,18H,6-7H2,1-3H3,(H,17,19)/t11-,12-,14-,15-/m1/s1.
What are the key properties of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide?
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide has a molecular weight of 291.35 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 155915781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).