(Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium

C14H18NO4+ — CID 135038053

IUPAC(Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium
SMILESCC1(C)O[C@H]2[C@H](/[N+](O)=C/c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C14H18NO4/c1-14(2)18-11-9-17-13(12(11)19-14)15(16)8-10-6-4-3-5-7-10/h3-8,11-13,16H,9H2,1-2H3/q+1/b15-8-/t11-,12-,13-/m1/s1
InChIKeyYSPHNPSUWHJYRY-USGHFZIVSA-N
MW264.30 g/mol
LogP1.38
Rot. Bonds2

About (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium

(Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium (PubChem CID 135038053) has the molecular formula C14H18NO4+ and a molecular weight of 264.30 g/mol. Its IUPAC name is (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium.

Molecular Properties

Compound Name(Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium
PubChem CID135038053
Molecular FormulaC14H18NO4+
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name(Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium
SMILESCC1(C)O[C@H]2[C@H](/[N+](O)=C/c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C14H18NO4/c1-14(2)18-11-9-17-13(12(11)19-14)15(16)8-10-6-4-3-5-7-10/h3-8,11-13,16H,9H2,1-2H3/q+1/b15-8-/t11-,12-,13-/m1/s1
InChIKeyYSPHNPSUWHJYRY-USGHFZIVSA-N
XLogP1.38
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium?
The IUPAC name of (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium (CID 135038053) is (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium.
What is the SMILES notation for (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium?
The canonical SMILES for (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium is CC1(C)O[C@H]2[C@H](/[N+](O)=C/c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium?
The InChIKey is YSPHNPSUWHJYRY-USGHFZIVSA-N. The full InChI is InChI=1S/C14H18NO4/c1-14(2)18-11-9-17-13(12(11)19-14)15(16)8-10-6-4-3-5-7-10/h3-8,11-13,16H,9H2,1-2H3/q+1/b15-8-/t11-,12-,13-/m1/s1.
What are the key properties of (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium?
(Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium has a molecular weight of 264.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-benzylidene-hydroxyazanium is sourced from PubChem (CID 135038053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).