[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate

C16H27BrO6 — CID 91412129

IUPAC[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1O[C@H](CBr)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C16H27BrO6/c1-15(2,3)13(18)22-10-9(8-17)21-12(20-7)11(10)23-14(19)16(4,5)6/h9-12H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1
InChIKeyJQOFLINPPCURKR-DDHJBXDOSA-N
MW395.29 g/mol
LogP2.67
Rot. Bonds4

About [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate

[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 91412129) has the molecular formula C16H27BrO6 and a molecular weight of 395.29 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID91412129
Molecular FormulaC16H27BrO6
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1O[C@H](CBr)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C16H27BrO6/c1-15(2,3)13(18)22-10-9(8-17)21-12(20-7)11(10)23-14(19)16(4,5)6/h9-12H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1
InChIKeyJQOFLINPPCURKR-DDHJBXDOSA-N
XLogP2.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[6-methoxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 550492
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102332761
(2S,3S,4S,5R,6S)-2-(bromomethyl)-3,4,5,6-tetramethoxyoxane
CID 14374457
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate (CID 91412129) is [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate is CO[C@@H]1O[C@H](CBr)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is JQOFLINPPCURKR-DDHJBXDOSA-N. The full InChI is InChI=1S/C16H27BrO6/c1-15(2,3)13(18)22-10-9(8-17)21-12(20-7)11(10)23-14(19)16(4,5)6/h9-12H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate?
[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 395.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91412129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).