3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium

C10H18OP+ — CID 6333537

IUPAC3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium
SMILESC[P+]1(C)CC2OC23CCCCC31
InChIInChI=1S/C10H18OP/c1-12(2)7-8-10(11-8)6-4-3-5-9(10)12/h8-9H,3-7H2,1-2H3/q+1
InChIKeyYVSGGBQMRABAOF-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.36
Rot. Bonds

About 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium

3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium (PubChem CID 6333537) has the molecular formula C10H18OP+ and a molecular weight of 185.23 g/mol. Its IUPAC name is 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium
PubChem CID6333537
Molecular FormulaC10H18OP+
Molecular Weight185.23 g/mol
Exact Mass185.11
IUPAC Name3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium
SMILESC[P+]1(C)CC2OC23CCCCC31
InChIInChI=1S/C10H18OP/c1-12(2)7-8-10(11-8)6-4-3-5-9(10)12/h8-9H,3-7H2,1-2H3/q+1
InChIKeyYVSGGBQMRABAOF-UHFFFAOYSA-N
XLogP2.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium?
The IUPAC name of 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium (CID 6333537) is 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium.
What is the SMILES notation for 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium?
The canonical SMILES for 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium is C[P+]1(C)CC2OC23CCCCC31.
What is the InChIKey of 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium?
The InChIKey is YVSGGBQMRABAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OP/c1-12(2)7-8-10(11-8)6-4-3-5-9(10)12/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium?
3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium has a molecular weight of 185.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,3a,4,5,6,7-hexahydro-1aH-phosphindolo[3,3a-b]oxiren-3-ium is sourced from PubChem (CID 6333537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).