(1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

C7H7IO2 — CID 11680378

IUPAC(1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESC[C@@]12O[C@@H]1C=C(I)[C@H]1O[C@H]12
InChIInChI=1S/C7H7IO2/c1-7-4(10-7)2-3(8)5-6(7)9-5/h2,4-6H,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyNIQKMAYNWUXDGV-DBRKOABJSA-N
MW250.03 g/mol
LogP1.24
Rot. Bonds

About (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

(1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 11680378) has the molecular formula C7H7IO2 and a molecular weight of 250.03 g/mol. Its IUPAC name is (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name(1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID11680378
Molecular FormulaC7H7IO2
Molecular Weight250.03 g/mol
Exact Mass249.95
IUPAC Name(1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESC[C@@]12O[C@@H]1C=C(I)[C@H]1O[C@H]12
InChIInChI=1S/C7H7IO2/c1-7-4(10-7)2-3(8)5-6(7)9-5/h2,4-6H,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyNIQKMAYNWUXDGV-DBRKOABJSA-N
XLogP1.24
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (CID 11680378) is (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is C[C@@]12O[C@@H]1C=C(I)[C@H]1O[C@H]12.
What is the InChIKey of (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is NIQKMAYNWUXDGV-DBRKOABJSA-N. The full InChI is InChI=1S/C7H7IO2/c1-7-4(10-7)2-3(8)5-6(7)9-5/h2,4-6H,1H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
(1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 250.03 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7R)-5-iodo-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 11680378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).