(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole

C10H13IO2 — CID 11594493

IUPAC(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=C(I)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H13IO2/c1-6-4-5-7(11)9-8(6)12-10(2,3)13-9/h4-5,8-9H,1-3H3/t8-,9+/m0/s1
InChIKeyVPCPOLCFQGENJH-DTWKUNHWSA-N
MW292.12 g/mol
LogP2.79
Rot. Bonds

About (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 11594493) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID11594493
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=C(I)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H13IO2/c1-6-4-5-7(11)9-8(6)12-10(2,3)13-9/h4-5,8-9H,1-3H3/t8-,9+/m0/s1
InChIKeyVPCPOLCFQGENJH-DTWKUNHWSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.79
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 (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 11594493) is (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1=CC=C(I)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is VPCPOLCFQGENJH-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13IO2/c1-6-4-5-7(11)9-8(6)12-10(2,3)13-9/h4-5,8-9H,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 292.12 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 11594493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).