(3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C11H17BrO4 — CID 135032745

IUPAC(3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCOCO[C@@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C11H17BrO4/c1-11(2)15-9-5-7(14-6-13-3)4-8(12)10(9)16-11/h4,7,9-10H,5-6H2,1-3H3/t7-,9+,10-/m1/s1
InChIKeyWHGPSRNTVIKBHD-FKTZTGRPSA-N
MW293.16 g/mol
LogP2.18
Rot. Bonds3

About (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 135032745) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID135032745
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name(3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCOCO[C@@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C11H17BrO4/c1-11(2)15-9-5-7(14-6-13-3)4-8(12)10(9)16-11/h4,7,9-10H,5-6H2,1-3H3/t7-,9+,10-/m1/s1
InChIKeyWHGPSRNTVIKBHD-FKTZTGRPSA-N
XLogP2.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 10900522
(3aS,5aR,6aR,6bS)-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole
CID 11118368
(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11254100
(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134931823
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
rac-(3aS,4R,5S,7aR)-6-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233014
(3aS,4R,5R,7aS)-7-iodo-4,5-dimethoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 139094883
(3aR,7aR)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 827464
490350_Aldrich
CID 10106894
(3aR,4R,5S,7aR)-4-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 10682044
(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol
CID 102380538
[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 102474411

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 135032745) is (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is COCO[C@@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is WHGPSRNTVIKBHD-FKTZTGRPSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-11(2)15-9-5-7(14-6-13-3)4-8(12)10(9)16-11/h4,7,9-10H,5-6H2,1-3H3/t7-,9+,10-/m1/s1.
What are the key properties of (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 293.16 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 135032745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).