(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine

C12H18INO2 — CID 11427632

IUPAC(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](I)CN1CC=CC[C@@H]21
InChIInChI=1S/C12H18INO2/c1-12(2)15-10-8(13)7-14-6-4-3-5-9(14)11(10)16-12/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyHTYPTGKLRMXXAP-YTWAJWBKSA-N
MW335.19 g/mol
LogP1.95
Rot. Bonds

About (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine

(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine (PubChem CID 11427632) has the molecular formula C12H18INO2 and a molecular weight of 335.19 g/mol. Its IUPAC name is (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine.

Molecular Properties

Compound Name(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
PubChem CID11427632
Molecular FormulaC12H18INO2
Molecular Weight335.19 g/mol
Exact Mass335.04
IUPAC Name(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](I)CN1CC=CC[C@@H]21
InChIInChI=1S/C12H18INO2/c1-12(2)15-10-8(13)7-14-6-4-3-5-9(14)11(10)16-12/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
InChIKeyHTYPTGKLRMXXAP-YTWAJWBKSA-N
XLogP1.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
The IUPAC name of (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine (CID 11427632) is (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine.
What is the SMILES notation for (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
The canonical SMILES for (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine is CC1(C)O[C@@H]2[C@H](O1)[C@H](I)CN1CC=CC[C@@H]21.
What is the InChIKey of (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
The InChIKey is HTYPTGKLRMXXAP-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H18INO2/c1-12(2)15-10-8(13)7-14-6-4-3-5-9(14)11(10)16-12/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine?
(3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine has a molecular weight of 335.19 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,10aS,10bS)-4-iodo-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizine is sourced from PubChem (CID 11427632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).