5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

C10H13IO3 — CID 24812660

IUPAC5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)OC2C(=O)C(I)=CCC2(C)O1
InChIInChI=1S/C10H13IO3/c1-9(2)13-8-7(12)6(11)4-5-10(8,3)14-9/h4,8H,5H2,1-3H3
InChIKeyMZFPGVVACSABGW-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.19
Rot. Bonds

About 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one

5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (PubChem CID 24812660) has the molecular formula C10H13IO3 and a molecular weight of 308.12 g/mol. Its IUPAC name is 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
PubChem CID24812660
Molecular FormulaC10H13IO3
Molecular Weight308.12 g/mol
Exact Mass307.99
IUPAC Name5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
SMILESCC1(C)OC2C(=O)C(I)=CCC2(C)O1
InChIInChI=1S/C10H13IO3/c1-9(2)13-8-7(12)6(11)4-5-10(8,3)14-9/h4,8H,5H2,1-3H3
InChIKeyMZFPGVVACSABGW-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 134857084
(3aS,7R,7aR)-7-fluoro-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-one
CID 45115835
(3aR,7aR)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10630933
(3aR,7aR)-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 10990470
(3aR,7aR)-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 11137753
2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 85144647
(3aR,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10442078
4-Ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
CID 45094968
(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 101482677

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one (CID 24812660) is 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is CC1(C)OC2C(=O)C(I)=CCC2(C)O1.
What is the InChIKey of 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
The InChIKey is MZFPGVVACSABGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3/c1-9(2)13-8-7(12)6(11)4-5-10(8,3)14-9/h4,8H,5H2,1-3H3.
What are the key properties of 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one?
5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one has a molecular weight of 308.12 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 24812660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).