[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol

C10H15BrO3 — CID 53388455

IUPAC[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
SMILESCC1(C)O[C@@H]2C(Br)CC=C[C@]2(CO)O1
InChIInChI=1S/C10H15BrO3/c1-9(2)13-8-7(11)4-3-5-10(8,6-12)14-9/h3,5,7-8,12H,4,6H2,1-2H3/t7?,8-,10-/m1/s1
InChIKeyIKRPKIILYVQDLR-JDOFKEMOSA-N
MW263.13 g/mol
LogP1.59
Rot. Bonds1

About [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol

[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol (PubChem CID 53388455) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
PubChem CID53388455
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Name[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol
SMILESCC1(C)O[C@@H]2C(Br)CC=C[C@]2(CO)O1
InChIInChI=1S/C10H15BrO3/c1-9(2)13-8-7(11)4-3-5-10(8,6-12)14-9/h3,5,7-8,12H,4,6H2,1-2H3/t7?,8-,10-/m1/s1
InChIKeyIKRPKIILYVQDLR-JDOFKEMOSA-N
XLogP1.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 11321372
3a-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 67341873
[(3aR,7aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,7a-dihydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 166975647
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
[(3aS,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 143157562
2,2,3a-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 13122571
2-[5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanol
CID 130148007
[(4S,6R)-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 11469364
(3S,4R,5S)-4-bromo-5-(hydroxymethyl)-3,5-dimethyloxolan-2-ol
CID 101084136
(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 45039611
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol?
The IUPAC name of [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol (CID 53388455) is [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol.
What is the SMILES notation for [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol?
The canonical SMILES for [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol is CC1(C)O[C@@H]2C(Br)CC=C[C@]2(CO)O1.
What is the InChIKey of [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol?
The InChIKey is IKRPKIILYVQDLR-JDOFKEMOSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-9(2)13-8-7(11)4-3-5-10(8,6-12)14-9/h3,5,7-8,12H,4,6H2,1-2H3/t7?,8-,10-/m1/s1.
What are the key properties of [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol?
[(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol has a molecular weight of 263.13 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-7-bromo-2,2-dimethyl-7,7a-dihydro-6H-1,3-benzodioxol-3a-yl]methanol is sourced from PubChem (CID 53388455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).