[(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium

C9H14NO2+ — CID 154557668

IUPAC[(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium
SMILESC#[N+][C@]12OC[C@H](C)[C@H]1OC[C@H]2C
InChIInChI=1S/C9H14NO2/c1-6-4-12-9(10-3)7(2)5-11-8(6)9/h3,6-8H,4-5H2,1-2H3/q+1/t6-,7+,8+,9+/m0/s1
InChIKeyBTFVCUSRXIUZLJ-JQCXWYLXSA-N
MW168.22 g/mol
LogP1.35
Rot. Bonds

About [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium

[(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium (PubChem CID 154557668) has the molecular formula C9H14NO2+ and a molecular weight of 168.22 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium
PubChem CID154557668
Molecular FormulaC9H14NO2+
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Name[(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium
SMILESC#[N+][C@]12OC[C@H](C)[C@H]1OC[C@H]2C
InChIInChI=1S/C9H14NO2/c1-6-4-12-9(10-3)7(2)5-11-8(6)9/h3,6-8H,4-5H2,1-2H3/q+1/t6-,7+,8+,9+/m0/s1
InChIKeyBTFVCUSRXIUZLJ-JQCXWYLXSA-N
XLogP1.35
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
The IUPAC name of [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium (CID 154557668) is [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
The canonical SMILES for [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium is C#[N+][C@]12OC[C@H](C)[C@H]1OC[C@H]2C.
What is the InChIKey of [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
The InChIKey is BTFVCUSRXIUZLJ-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H14NO2/c1-6-4-12-9(10-3)7(2)5-11-8(6)9/h3,6-8H,4-5H2,1-2H3/q+1/t6-,7+,8+,9+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
[(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium has a molecular weight of 168.22 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3,6-dimethyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium is sourced from PubChem (CID 154557668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).