[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid

C11H18N2O7 — CID 156874465

IUPAC[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid
SMILESC#C.NCC(=O)O.O=[N+]([O-])OC[C@@H]1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C7H11NO5.C2H5NO2.C2H2/c9-8(10)13-4-5-3-12-6-1-2-11-7(5)6;3-1-2(4)5;1-2/h5-7H,1-4H2;1,3H2,(H,4,5);1-2H/t5-,6+,7+;;/m0../s1
InChIKeyLTCIRNWRSWJAMY-OJSHLMAWSA-N
MW290.27 g/mol
LogP-0.72
Rot. Bonds4

About [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid

[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid (PubChem CID 156874465) has the molecular formula C11H18N2O7 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid.

Molecular Properties

Compound Name[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid
PubChem CID156874465
Molecular FormulaC11H18N2O7
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid
SMILESC#C.NCC(=O)O.O=[N+]([O-])OC[C@@H]1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C7H11NO5.C2H5NO2.C2H2/c9-8(10)13-4-5-3-12-6-1-2-11-7(5)6;3-1-2(4)5;1-2/h5-7H,1-4H2;1,3H2,(H,4,5);1-2H/t5-,6+,7+;;/m0../s1
InChIKeyLTCIRNWRSWJAMY-OJSHLMAWSA-N
XLogP-0.72
TPSA134.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.72
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'}

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Related Compounds

[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
CID 156874466
(3aR,6S,6aR)-6-ethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 167164363
[4-(aminomethyl)cyclohexyl]methyl nitrate
CID 22106779
[(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
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-aminobutanoate
CID 176676244
silver;2-aminoacetic acid;nitrate
CID 87629073
(Z)-4-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 144610402
[(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
acetylene;6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 168912947
6-benzyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;phenol
CID 144869562
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 15934530

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid?
The IUPAC name of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid (CID 156874465) is [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid.
What is the SMILES notation for [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid?
The canonical SMILES for [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid is C#C.NCC(=O)O.O=[N+]([O-])OC[C@@H]1CO[C@@H]2CCO[C@H]12.
What is the InChIKey of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid?
The InChIKey is LTCIRNWRSWJAMY-OJSHLMAWSA-N. The full InChI is InChI=1S/C7H11NO5.C2H5NO2.C2H2/c9-8(10)13-4-5-3-12-6-1-2-11-7(5)6;3-1-2(4)5;1-2/h5-7H,1-4H2;1,3H2,(H,4,5);1-2H/t5-,6+,7+;;/m0../s1.
What are the key properties of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid?
[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid has a molecular weight of 290.27 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate;acetylene;2-aminoacetic acid is sourced from PubChem (CID 156874465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).