[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol

C15H28N2O6 — CID 156874460

IUPAC[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol
SMILESC#C.CCC(N)CC(C)(C)O.O=[N+]([O-])O[C@@H]1CO[C@@H]2CCO[C@@H]21
InChIInChI=1S/C7H17NO.C6H9NO5.C2H2/c1-4-6(8)5-7(2,3)9;8-7(9)12-5-3-11-4-1-2-10-6(4)5;1-2/h6,9H,4-5,8H2,1-3H3;4-6H,1-3H2;1-2H/t;4-,5-,6+;/m.1./s1
InChIKeyVQOWSZDJHUFWDG-NFHWRYQUSA-N
MW332.40 g/mol
LogP0.89
Rot. Bonds5

About [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol (PubChem CID 156874460) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol.

Molecular Properties

Compound Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol
PubChem CID156874460
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol
SMILESC#C.CCC(N)CC(C)(C)O.O=[N+]([O-])O[C@@H]1CO[C@@H]2CCO[C@@H]21
InChIInChI=1S/C7H17NO.C6H9NO5.C2H2/c1-4-6(8)5-7(2,3)9;8-7(9)12-5-3-11-4-1-2-10-6(4)5;1-2/h6,9H,4-5,8H2,1-3H3;4-6H,1-3H2;1-2H/t;4-,5-,6+;/m.1./s1
InChIKeyVQOWSZDJHUFWDG-NFHWRYQUSA-N
XLogP0.89
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol with MolForge

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Related Compounds

O-[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]hydroxylamine;propane
CID 176698149
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 137484809
[(6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 118882980
[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 58165162
[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid
CID 156874465
[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
CID 156874466
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethanol
CID 137446456
(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride
CID 11314297
[(3R,3aR,6S,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10655277
[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 45101278

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol?
The IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol (CID 156874460) is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol.
What is the SMILES notation for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol?
The canonical SMILES for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol is C#C.CCC(N)CC(C)(C)O.O=[N+]([O-])O[C@@H]1CO[C@@H]2CCO[C@@H]21.
What is the InChIKey of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol?
The InChIKey is VQOWSZDJHUFWDG-NFHWRYQUSA-N. The full InChI is InChI=1S/C7H17NO.C6H9NO5.C2H2/c1-4-6(8)5-7(2,3)9;8-7(9)12-5-3-11-4-1-2-10-6(4)5;1-2/h6,9H,4-5,8H2,1-3H3;4-6H,1-3H2;1-2H/t;4-,5-,6+;/m.1./s1.
What are the key properties of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol?
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol has a molecular weight of 332.40 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;acetylene;4-amino-2-methylhexan-2-ol is sourced from PubChem (CID 156874460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).