2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide

C14H22INO5 — CID 11825762

IUPAC2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CO[C@H]1C(I)=CC[C@@]2(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22INO5/c1-13(2)20-12-11(19-8-10(17)16(4)18-5)9(15)6-7-14(12,3)21-13/h6,11-12H,7-8H2,1-5H3/t11-,12-,14+/m0/s1
InChIKeyYPASHPFZLMILLQ-SGMGOOAPSA-N
MW411.24 g/mol
LogP2.02
Rot. Bonds4

About 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide

2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide (PubChem CID 11825762) has the molecular formula C14H22INO5 and a molecular weight of 411.24 g/mol. Its IUPAC name is 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide
PubChem CID11825762
Molecular FormulaC14H22INO5
Molecular Weight411.24 g/mol
Exact Mass411.05
IUPAC Name2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CO[C@H]1C(I)=CC[C@@]2(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22INO5/c1-13(2)20-12-11(19-8-10(17)16(4)18-5)9(15)6-7-14(12,3)21-13/h6,11-12H,7-8H2,1-5H3/t11-,12-,14+/m0/s1
InChIKeyYPASHPFZLMILLQ-SGMGOOAPSA-N
XLogP2.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide (CID 11825762) is 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide is CON(C)C(=O)CO[C@H]1C(I)=CC[C@@]2(C)OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide?
The InChIKey is YPASHPFZLMILLQ-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H22INO5/c1-13(2)20-12-11(19-8-10(17)16(4)18-5)9(15)6-7-14(12,3)21-13/h6,11-12H,7-8H2,1-5H3/t11-,12-,14+/m0/s1.
What are the key properties of 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide?
2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide has a molecular weight of 411.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,7aR)-5-iodo-2,2,7a-trimethyl-4,7-dihydro-3aH-1,3-benzodioxol-4-yl]oxy]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 11825762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).