(3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole

C9H14INO3 — CID 155013607

IUPAC(3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole
SMILESC=C1CN(I)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C9H14INO3/c1-6-4-11(10)8-7(6)14-5-9(8,12-2)13-3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1
InChIKeyYJBAXYGLIWRZKO-SFYZADRCSA-N
MW311.12 g/mol
LogP0.96
Rot. Bonds2

About (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole

(3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole (PubChem CID 155013607) has the molecular formula C9H14INO3 and a molecular weight of 311.12 g/mol. Its IUPAC name is (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole
PubChem CID155013607
Molecular FormulaC9H14INO3
Molecular Weight311.12 g/mol
Exact Mass311.00
IUPAC Name(3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole
SMILESC=C1CN(I)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C9H14INO3/c1-6-4-11(10)8-7(6)14-5-9(8,12-2)13-3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1
InChIKeyYJBAXYGLIWRZKO-SFYZADRCSA-N
XLogP0.96
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole (CID 155013607) is (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole is C=C1CN(I)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole?
The InChIKey is YJBAXYGLIWRZKO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14INO3/c1-6-4-11(10)8-7(6)14-5-9(8,12-2)13-3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole?
(3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole has a molecular weight of 311.12 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-iodo-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole is sourced from PubChem (CID 155013607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).