[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

C21H21NO6 — CID 74389719

IUPAC[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESO=C(NCc1ccccc1)OC1COC2C(OC(=O)c3ccccc3)COC12
InChIInChI=1S/C21H21NO6/c23-20(15-9-5-2-6-10-15)27-16-12-25-19-17(13-26-18(16)19)28-21(24)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,24)
InChIKeyNIWDLVRLOCHGOV-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.30
Rot. Bonds5

About [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (PubChem CID 74389719) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.

Molecular Properties

Compound Name[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
PubChem CID74389719
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESO=C(NCc1ccccc1)OC1COC2C(OC(=O)c3ccccc3)COC12
InChIInChI=1S/C21H21NO6/c23-20(15-9-5-2-6-10-15)27-16-12-25-19-17(13-26-18(16)19)28-21(24)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,24)
InChIKeyNIWDLVRLOCHGOV-UHFFFAOYSA-N
XLogP2.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The IUPAC name of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (CID 74389719) is [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.
What is the SMILES notation for [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The canonical SMILES for [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is O=C(NCc1ccccc1)OC1COC2C(OC(=O)c3ccccc3)COC12.
What is the InChIKey of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The InChIKey is NIWDLVRLOCHGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c23-20(15-9-5-2-6-10-15)27-16-12-25-19-17(13-26-18(16)19)28-21(24)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,24).
What are the key properties of [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is sourced from PubChem (CID 74389719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).