[(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

C18H23NO6 — CID 11653182

IUPAC[(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESCCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C18H23NO6/c1-2-3-9-19-18(21)25-14-11-23-15-13(10-22-16(14)15)24-17(20)12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3,(H,19,21)/t13-,14+,15-,16-/m1/s1
InChIKeyOPBYIALTDBGBEL-QKPAOTATSA-N
MW349.38 g/mol
LogP1.90
Rot. Bonds6

About [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate

[(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (PubChem CID 11653182) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
PubChem CID11653182
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
SMILESCCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C18H23NO6/c1-2-3-9-19-18(21)25-14-11-23-15-13(10-22-16(14)15)24-17(20)12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3,(H,19,21)/t13-,14+,15-,16-/m1/s1
InChIKeyOPBYIALTDBGBEL-QKPAOTATSA-N
XLogP1.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate (CID 11653182) is [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is CCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
The InChIKey is OPBYIALTDBGBEL-QKPAOTATSA-N. The full InChI is InChI=1S/C18H23NO6/c1-2-3-9-19-18(21)25-14-11-23-15-13(10-22-16(14)15)24-17(20)12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3,(H,19,21)/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate?
[(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate has a molecular weight of 349.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate is sourced from PubChem (CID 11653182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).