[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate

C11H15BrO4 — CID 102474411

IUPAC[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C11H15BrO4/c1-6(13)14-7-4-8(12)10-9(5-7)15-11(2,3)16-10/h4,7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1
InChIKeyCKRAHFKEDRWFKJ-UJNFCWOMSA-N
MW291.14 g/mol
LogP2.12
Rot. Bonds1

About [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate

[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (PubChem CID 102474411) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
PubChem CID102474411
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C11H15BrO4/c1-6(13)14-7-4-8(12)10-9(5-7)15-11(2,3)16-10/h4,7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1
InChIKeyCKRAHFKEDRWFKJ-UJNFCWOMSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate with MolForge

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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
[(Z,1S,2R)-5-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)pent-3-en-2-yl] acetate
CID 10948566
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
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,5S,7aS)-7-bromo-5-(methoxymethoxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 135032745
(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-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 10688359

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate (CID 102474411) is [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is CC(=O)O[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
The InChIKey is CKRAHFKEDRWFKJ-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-6(13)14-7-4-8(12)10-9(5-7)15-11(2,3)16-10/h4,7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1.
What are the key properties of [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate?
[(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate has a molecular weight of 291.14 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 102474411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).