(2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C9H16Br2O4 — CID 102273421

IUPAC(2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@H]([C@@H](O)CBr)[C@@H]([C@@H](Br)CO)O1
InChIInChI=1S/C9H16Br2O4/c1-9(2)14-7(5(11)4-12)8(15-9)6(13)3-10/h5-8,12-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeyZLYCCEZILUPBEH-RULNZFCNSA-N
MW348.03 g/mol
LogP1.02
Rot. Bonds4

About (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 102273421) has the molecular formula C9H16Br2O4 and a molecular weight of 348.03 g/mol. Its IUPAC name is (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID102273421
Molecular FormulaC9H16Br2O4
Molecular Weight348.03 g/mol
Exact Mass345.94
IUPAC Name(2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@H]([C@@H](O)CBr)[C@@H]([C@@H](Br)CO)O1
InChIInChI=1S/C9H16Br2O4/c1-9(2)14-7(5(11)4-12)8(15-9)6(13)3-10/h5-8,12-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeyZLYCCEZILUPBEH-RULNZFCNSA-N
XLogP1.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1R)-1-[(4R,5R)-5-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 142063838
1-[5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 18740051
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
(1R)-1-[(4R,5R)-5-[fluoro(triazol-1-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol;scandium
CID 156864870
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-5-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-1-ol
CID 10520206
(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 102273421) is (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@H]([C@@H](O)CBr)[C@@H]([C@@H](Br)CO)O1.
What is the InChIKey of (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is ZLYCCEZILUPBEH-RULNZFCNSA-N. The full InChI is InChI=1S/C9H16Br2O4/c1-9(2)14-7(5(11)4-12)8(15-9)6(13)3-10/h5-8,12-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 348.03 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-[(4S,5R)-5-[(1R)-2-bromo-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 102273421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).