(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol

C15H20Br4O3 — CID 14777631

IUPAC(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol
SMILESC#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H]([C@@H](Br)[C@@H]2O[C@H](CC)[C@@H](Br)C[C@H]2Br)O1
InChIInChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1
InChIKeyVKCGWMHGGUSMKL-DPFSWFAKSA-N
MW567.94 g/mol
LogP3.76
Rot. Bonds4

About (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol

(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol (PubChem CID 14777631) has the molecular formula C15H20Br4O3 and a molecular weight of 567.94 g/mol. Its IUPAC name is (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol
PubChem CID14777631
Molecular FormulaC15H20Br4O3
Molecular Weight567.94 g/mol
Exact Mass563.81
IUPAC Name(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol
SMILESC#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H]([C@@H](Br)[C@@H]2O[C@H](CC)[C@@H](Br)C[C@H]2Br)O1
InChIInChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1
InChIKeyVKCGWMHGGUSMKL-DPFSWFAKSA-N
XLogP3.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.94
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol?
The IUPAC name of (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol (CID 14777631) is (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol?
The canonical SMILES for (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol is C#C[C@@H](Br)[C@H]1C[C@@H](O)[C@@H]([C@@H](Br)[C@@H]2O[C@H](CC)[C@@H](Br)C[C@H]2Br)O1.
What is the InChIKey of (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol?
The InChIKey is VKCGWMHGGUSMKL-DPFSWFAKSA-N. The full InChI is InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol?
(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol has a molecular weight of 567.94 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol is sourced from PubChem (CID 14777631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).