(3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol

C10H15IO4 — CID 11595024

IUPAC(3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@@H]2C(I)=C[C@@H](O)[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/C10H15IO4/c1-9(2)14-7-5(11)4-6(12)10(3,13)8(7)15-9/h4,6-8,12-13H,1-3H3/t6-,7-,8-,10-/m1/s1
InChIKeyKPPNCYJOKJHRKI-FDDDBJFASA-N
MW326.13 g/mol
LogP0.95
Rot. Bonds

About (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol

(3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol (PubChem CID 11595024) has the molecular formula C10H15IO4 and a molecular weight of 326.13 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
PubChem CID11595024
Molecular FormulaC10H15IO4
Molecular Weight326.13 g/mol
Exact Mass326.00
IUPAC Name(3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@@H]2C(I)=C[C@@H](O)[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/C10H15IO4/c1-9(2)14-7-5(11)4-6(12)10(3,13)8(7)15-9/h4,6-8,12-13H,1-3H3/t6-,7-,8-,10-/m1/s1
InChIKeyKPPNCYJOKJHRKI-FDDDBJFASA-N
XLogP0.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol (CID 11595024) is (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol is CC1(C)O[C@@H]2C(I)=C[C@@H](O)[C@@](C)(O)[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
The InChIKey is KPPNCYJOKJHRKI-FDDDBJFASA-N. The full InChI is InChI=1S/C10H15IO4/c1-9(2)14-7-5(11)4-6(12)10(3,13)8(7)15-9/h4,6-8,12-13H,1-3H3/t6-,7-,8-,10-/m1/s1.
What are the key properties of (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol?
(3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol has a molecular weight of 326.13 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-7-iodo-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 11595024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).