[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

C20H23NO5S — CID 131744584

IUPAC[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-14-7-9-16(10-8-14)27(22,23)26-18-13-25-19-17(12-24-20(18)19)21-11-15-5-3-2-4-6-15/h2-10,17-21H,11-13H2,1H3/t17-,18+,19+,20+/m0/s1
InChIKeyAEHMQIVXSUHMIL-MTQWCTHYSA-N
MW389.47 g/mol
LogP2.02
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (PubChem CID 131744584) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
PubChem CID131744584
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-14-7-9-16(10-8-14)27(22,23)26-18-13-25-19-17(12-24-20(18)19)21-11-15-5-3-2-4-6-15/h2-10,17-21H,11-13H2,1H3/t17-,18+,19+,20+/m0/s1
InChIKeyAEHMQIVXSUHMIL-MTQWCTHYSA-N
XLogP2.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (CID 131744584) is [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is AEHMQIVXSUHMIL-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-7-9-16(10-8-14)27(22,23)26-18-13-25-19-17(12-24-20(18)19)21-11-15-5-3-2-4-6-15/h2-10,17-21H,11-13H2,1H3/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 389.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 131744584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).