(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol

C8H13NO4 — CID 11788707

IUPAC(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)C[N+]([O-])=C[C@H]2O1
InChIInChI=1S/C8H13NO4/c1-8(2)12-6-4-9(11)3-5(10)7(6)13-8/h4-7,10H,3H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyZYZPNBTVVBFJSH-QYNIQEEDSA-N
MW187.19 g/mol
LogP-0.54
Rot. Bonds

About (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol

(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol (PubChem CID 11788707) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol.

Molecular Properties

Compound Name(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol
PubChem CID11788707
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)C[N+]([O-])=C[C@H]2O1
InChIInChI=1S/C8H13NO4/c1-8(2)12-6-4-9(11)3-5(10)7(6)13-8/h4-7,10H,3H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyZYZPNBTVVBFJSH-QYNIQEEDSA-N
XLogP-0.54
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol with MolForge

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Related Compounds

(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 58682836
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 102383205
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
(6R,7S,7aR)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 55250433
(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol
CID 101380507
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol?
The IUPAC name of (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol (CID 11788707) is (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol.
What is the SMILES notation for (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol?
The canonical SMILES for (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol is CC1(C)O[C@H]2[C@H](O)C[N+]([O-])=C[C@H]2O1.
What is the InChIKey of (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol?
The InChIKey is ZYZPNBTVVBFJSH-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2)12-6-4-9(11)3-5(10)7(6)13-8/h4-7,10H,3H2,1-2H3/t5-,6-,7+/m1/s1.
What are the key properties of (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol?
(3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol has a molecular weight of 187.19 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2,2-dimethyl-5-oxido-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-ol is sourced from PubChem (CID 11788707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).