(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C10H17BrO3 — CID 11777609

IUPAC(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](CCBr)C[C@H](O)[C@H]2O1
InChIInChI=1S/C10H17BrO3/c1-10(2)13-8-6(3-4-11)5-7(12)9(8)14-10/h6-9,12H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyYEVVVSPJBKRXAO-XSPKLOCKSA-N
MW265.15 g/mol
LogP1.67
Rot. Bonds2

About (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 11777609) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID11777609
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Name(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](CCBr)C[C@H](O)[C@H]2O1
InChIInChI=1S/C10H17BrO3/c1-10(2)13-8-6(3-4-11)5-7(12)9(8)14-10/h6-9,12H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyYEVVVSPJBKRXAO-XSPKLOCKSA-N
XLogP1.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
(3aS,4S,6S,6aR)-6-[2-(2-aminoquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 178088984
(3aS,4R,6S,7R,7aS)-6,7-diethoxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 143930160
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 130142145
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 167461862
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
CID 59269552

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 11777609) is (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@H]2[C@@H](CCBr)C[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is YEVVVSPJBKRXAO-XSPKLOCKSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-10(2)13-8-6(3-4-11)5-7(12)9(8)14-10/h6-9,12H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 265.15 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 11777609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).