(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran

C11H15IO2 — CID 14945365

IUPAC(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
SMILESIC1=CC[C@H]2[C@H]3CCCO[C@H]3O[C@@H]2C1
InChIInChI=1S/C11H15IO2/c12-7-3-4-8-9-2-1-5-13-11(9)14-10(8)6-7/h3,8-11H,1-2,4-6H2/t8-,9+,10+,11-/m0/s1
InChIKeyUFKKLGMYNHQTIS-ZDCRXTMVSA-N
MW306.14 g/mol
LogP2.87
Rot. Bonds

About (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran

(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran (PubChem CID 14945365) has the molecular formula C11H15IO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran.

Molecular Properties

Compound Name(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
PubChem CID14945365
Molecular FormulaC11H15IO2
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Name(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
SMILESIC1=CC[C@H]2[C@H]3CCCO[C@H]3O[C@@H]2C1
InChIInChI=1S/C11H15IO2/c12-7-3-4-8-9-2-1-5-13-11(9)14-10(8)6-7/h3,8-11H,1-2,4-6H2/t8-,9+,10+,11-/m0/s1
InChIKeyUFKKLGMYNHQTIS-ZDCRXTMVSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
The IUPAC name of (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran (CID 14945365) is (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran.
What is the SMILES notation for (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
The canonical SMILES for (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran is IC1=CC[C@H]2[C@H]3CCCO[C@H]3O[C@@H]2C1.
What is the InChIKey of (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
The InChIKey is UFKKLGMYNHQTIS-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H15IO2/c12-7-3-4-8-9-2-1-5-13-11(9)14-10(8)6-7/h3,8-11H,1-2,4-6H2/t8-,9+,10+,11-/m0/s1.
What are the key properties of (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran has a molecular weight of 306.14 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran is sourced from PubChem (CID 14945365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).