[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

C22H22N2O6 — CID 11884146

IUPAC[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O6/c1-13(25)14-7-9-16(10-8-14)23-22(27)30-18-12-29-19-17(11-28-20(18)19)24-21(26)15-5-3-2-4-6-15/h2-10,17-20H,11-12H2,1H3,(H,23,27)(H,24,26)/t17-,18+,19+,20+/m0/s1
InChIKeyJTBSRHSDOUOUAE-MTQWCTHYSA-N
MW410.43 g/mol
LogP2.40
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 11884146) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID11884146
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O6/c1-13(25)14-7-9-16(10-8-14)23-22(27)30-18-12-29-19-17(11-28-20(18)19)24-21(26)15-5-3-2-4-6-15/h2-10,17-20H,11-12H2,1H3,(H,23,27)(H,24,26)/t17-,18+,19+,20+/m0/s1
InChIKeyJTBSRHSDOUOUAE-MTQWCTHYSA-N
XLogP2.40
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884156
[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884147
(3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N-(4-methoxyphenyl)carbamate
CID 73133190
[(3R,3aR,6R,6aR)-3-[(4-acetylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163167399
[(3S,3aR,6R,6aS)-3-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884154
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884163
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 74700476
[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133301
[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133692
[(3S,3aS,6S,6aS)-3-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 162859497
[(3S,3aS,6S,6aS)-3-[(4-tert-butylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 162809653
[3-(propylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133304

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 11884146) is [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The InChIKey is JTBSRHSDOUOUAE-MTQWCTHYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13(25)14-7-9-16(10-8-14)23-22(27)30-18-12-29-19-17(11-28-20(18)19)24-21(26)15-5-3-2-4-6-15/h2-10,17-20H,11-12H2,1H3,(H,23,27)(H,24,26)/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 410.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 11884146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).