(3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol

C9H12BrIO3 — CID 76764642

IUPAC(3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESCC1(C)O[C@H]2[C@@H](I)[C@H](O)C=C(Br)[C@H]2O1
InChIInChI=1S/C9H12BrIO3/c1-9(2)13-7-4(10)3-5(12)6(11)8(7)14-9/h3,5-8,12H,1-2H3/t5-,6+,7-,8+/m1/s1
InChIKeyYYUYIUCVJWSWBF-CWKFCGSDSA-N
MW375.00 g/mol
LogP1.96
Rot. Bonds

About (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol

(3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (PubChem CID 76764642) has the molecular formula C9H12BrIO3 and a molecular weight of 375.00 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
PubChem CID76764642
Molecular FormulaC9H12BrIO3
Molecular Weight375.00 g/mol
Exact Mass373.90
IUPAC Name(3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESCC1(C)O[C@H]2[C@@H](I)[C@H](O)C=C(Br)[C@H]2O1
InChIInChI=1S/C9H12BrIO3/c1-9(2)13-7-4(10)3-5(12)6(11)8(7)14-9/h3,5-8,12H,1-2H3/t5-,6+,7-,8+/m1/s1
InChIKeyYYUYIUCVJWSWBF-CWKFCGSDSA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.00
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (CID 76764642) is (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is CC1(C)O[C@H]2[C@@H](I)[C@H](O)C=C(Br)[C@H]2O1.
What is the InChIKey of (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The InChIKey is YYUYIUCVJWSWBF-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H12BrIO3/c1-9(2)13-7-4(10)3-5(12)6(11)8(7)14-9/h3,5-8,12H,1-2H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
(3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol has a molecular weight of 375.00 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-7-bromo-4-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 76764642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).