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

C21H22N2O5 — CID 46232812

IUPAC[(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O5/c24-20(15-9-5-2-6-10-15)23-16-12-26-19-17(13-27-18(16)19)28-21(25)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,25)(H,23,24)/t16-,17+,18-,19-/m1/s1
InChIKeyUHWPXMYWADFJNZ-FCGDIQPGSA-N
MW382.42 g/mol
LogP1.88
Rot. Bonds5

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

[(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate (PubChem CID 46232812) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
PubChem CID46232812
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O5/c24-20(15-9-5-2-6-10-15)23-16-12-26-19-17(13-27-18(16)19)28-21(25)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,25)(H,23,24)/t16-,17+,18-,19-/m1/s1
InChIKeyUHWPXMYWADFJNZ-FCGDIQPGSA-N
XLogP1.88
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The IUPAC name of [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate (CID 46232812) is [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The canonical SMILES for [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccccc1.
What is the InChIKey of [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The InChIKey is UHWPXMYWADFJNZ-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-20(15-9-5-2-6-10-15)23-16-12-26-19-17(13-27-18(16)19)28-21(25)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,25)(H,23,24)/t16-,17+,18-,19-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
[(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate has a molecular weight of 382.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate is sourced from PubChem (CID 46232812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).