[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate

C27H33NO6 — CID 44568806

IUPAC[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H33NO6/c1-2-3-4-6-9-19-12-14-21(15-13-19)26(29)33-22-17-31-25-23(18-32-24(22)25)34-27(30)28-16-20-10-7-5-8-11-20/h5,7-8,10-15,22-25H,2-4,6,9,16-18H2,1H3,(H,28,30)/t22-,23+,24-,25-/m1/s1
InChIKeyVYFBZKSIVDUXHA-ZFFYZDHPSA-N
MW467.56 g/mol
LogP4.43
Rot. Bonds10

About [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate (PubChem CID 44568806) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate
PubChem CID44568806
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H33NO6/c1-2-3-4-6-9-19-12-14-21(15-13-19)26(29)33-22-17-31-25-23(18-32-24(22)25)34-27(30)28-16-20-10-7-5-8-11-20/h5,7-8,10-15,22-25H,2-4,6,9,16-18H2,1H3,(H,28,30)/t22-,23+,24-,25-/m1/s1
InChIKeyVYFBZKSIVDUXHA-ZFFYZDHPSA-N
XLogP4.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate (CID 44568806) is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate?
The InChIKey is VYFBZKSIVDUXHA-ZFFYZDHPSA-N. The full InChI is InChI=1S/C27H33NO6/c1-2-3-4-6-9-19-12-14-21(15-13-19)26(29)33-22-17-31-25-23(18-32-24(22)25)34-27(30)28-16-20-10-7-5-8-11-20/h5,7-8,10-15,22-25H,2-4,6,9,16-18H2,1H3,(H,28,30)/t22-,23+,24-,25-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate?
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate has a molecular weight of 467.56 g/mol, XLogP of 4.43, 10 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-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hexylbenzoate is sourced from PubChem (CID 44568806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).