[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C16H22N2O5 — CID 3067644

IUPAC[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCN(CCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKeyDVFOCYCTKFHXFP-CAOSSQGBSA-N
MW322.36 g/mol
LogP1.29
Rot. Bonds7

About [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 3067644) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID3067644
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCN(CCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKeyDVFOCYCTKFHXFP-CAOSSQGBSA-N
XLogP1.29
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067641
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
CID 3067643
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride
CID 3067645
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067647
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
CID 3067649
D-Glucitol, 1,4:3,6-dianhydro-2-deoxy-2-((4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride
CID 3067661
[(3S,3aR,6R,6aS)-6-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101850750
[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067642
[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067646
[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067648
[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067650
[3-(4-Phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067662

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 3067644) is [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is CN(CCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is DVFOCYCTKFHXFP-CAOSSQGBSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 322.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 3067644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).