(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C11H17IO4 — CID 139094883

IUPAC(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(I)=C[C@H]1OC
InChIInChI=1S/C11H17IO4/c1-11(2)15-8-6(12)5-7(13-3)9(14-4)10(8)16-11/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyUOFADNSNYOZKSR-ZYUZMQFOSA-N
MW340.16 g/mol
LogP1.87
Rot. Bonds2

About (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 139094883) has the molecular formula C11H17IO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID139094883
Molecular FormulaC11H17IO4
Molecular Weight340.16 g/mol
Exact Mass340.02
IUPAC Name(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(I)=C[C@H]1OC
InChIInChI=1S/C11H17IO4/c1-11(2)15-8-6(12)5-7(13-3)9(14-4)10(8)16-11/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyUOFADNSNYOZKSR-ZYUZMQFOSA-N
XLogP1.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.87
H-Bond Donors ≤ 50
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,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 139094883) is (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(I)=C[C@H]1OC.
What is the InChIKey of (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is UOFADNSNYOZKSR-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H17IO4/c1-11(2)15-8-6(12)5-7(13-3)9(14-4)10(8)16-11/h5,7-10H,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 340.16 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 139094883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).