[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate

C13H24N2O7 — CID 22839632

IUPAC[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate
SMILESCC(C)(C)NCC(O)C[C@]1(O)CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@@H]21
InChIInChI=1S/C13H24N2O7/c1-12(2,3)14-5-8(16)4-13(17)7-21-10-9(22-15(18)19)6-20-11(10)13/h8-11,14,16-17H,4-7H2,1-3H3/t8?,9-,10-,11+,13+/m1/s1
InChIKeyPQKVPWGPIDOLEM-SRPPKUGISA-N
MW320.34 g/mol
LogP-0.77
Rot. Bonds6

About [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate

[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate (PubChem CID 22839632) has the molecular formula C13H24N2O7 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate
PubChem CID22839632
Molecular FormulaC13H24N2O7
Molecular Weight320.34 g/mol
Exact Mass320.16
IUPAC Name[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate
SMILESCC(C)(C)NCC(O)C[C@]1(O)CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@@H]21
InChIInChI=1S/C13H24N2O7/c1-12(2,3)14-5-8(16)4-13(17)7-21-10-9(22-15(18)19)6-20-11(10)13/h8-11,14,16-17H,4-7H2,1-3H3/t8?,9-,10-,11+,13+/m1/s1
InChIKeyPQKVPWGPIDOLEM-SRPPKUGISA-N
XLogP-0.77
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate (CID 22839632) is [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate is CC(C)(C)NCC(O)C[C@]1(O)CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@@H]21.
What is the InChIKey of [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate?
The InChIKey is PQKVPWGPIDOLEM-SRPPKUGISA-N. The full InChI is InChI=1S/C13H24N2O7/c1-12(2,3)14-5-8(16)4-13(17)7-21-10-9(22-15(18)19)6-20-11(10)13/h8-11,14,16-17H,4-7H2,1-3H3/t8?,9-,10-,11+,13+/m1/s1.
What are the key properties of [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate?
[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate has a molecular weight of 320.34 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 22839632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).