(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C9H11IO3 — CID 11392234

IUPAC(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2C=C(I)C(=O)C[C@H]2O1
InChIInChI=1S/C9H11IO3/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyQJUKGESAMATFAZ-JGVFFNPUSA-N
MW294.09 g/mol
LogP1.80
Rot. Bonds

About (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11392234) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID11392234
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@H]2C=C(I)C(=O)C[C@H]2O1
InChIInChI=1S/C9H11IO3/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyQJUKGESAMATFAZ-JGVFFNPUSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.80
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

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-7-iodo-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10690355
(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 10932685
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(3AR,7AS)-6-Bromo-2,2-dimethyl-3A,7A-dihydro-1,3-benzodioxol-5(4H)-one
CID 10263980
(3aR)-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 59002622
[(3aS,4R,7aS)-6-iodo-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 9998099
(2S,3S)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 12119768

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 11392234) is (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1(C)O[C@H]2C=C(I)C(=O)C[C@H]2O1.
What is the InChIKey of (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is QJUKGESAMATFAZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11IO3/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3,7-8H,4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 294.09 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11392234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).