(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol

C10H15IO4 — CID 72698113

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

About (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol

(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol (PubChem CID 72698113) has the molecular formula C10H15IO4 and a molecular weight of 326.13 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol
PubChem CID72698113
Molecular FormulaC10H15IO4
Molecular Weight326.13 g/mol
Exact Mass326.00
IUPAC Name(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol
SMILESCC1(C)O[C@@H]2C=C(I)[C@@H](O)[C@@H](O)[C@]2(C)O1
InChIInChI=1S/C10H15IO4/c1-9(2)14-6-4-5(11)7(12)8(13)10(6,3)15-9/h4,6-8,12-13H,1-3H3/t6-,7-,8-,10-/m1/s1
InChIKeyBOQCVLOWHOANBI-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 (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol?
The IUPAC name of (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol (CID 72698113) is (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol.
What is the SMILES notation for (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol?
The canonical SMILES for (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol is CC1(C)O[C@@H]2C=C(I)[C@@H](O)[C@@H](O)[C@]2(C)O1.
What is the InChIKey of (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol?
The InChIKey is BOQCVLOWHOANBI-FDDDBJFASA-N. The full InChI is InChI=1S/C10H15IO4/c1-9(2)14-6-4-5(11)7(12)8(13)10(6,3)15-9/h4,6-8,12-13H,1-3H3/t6-,7-,8-,10-/m1/s1.
What are the key properties of (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol?
(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-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 (3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol is sourced from PubChem (CID 72698113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).