propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate

C13H21BrO6 — CID 101234644

IUPACpropan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate
SMILESCO[C@@H]1O[C@H]([C@@H](Br)C(=O)OC(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21BrO6/c1-6(2)17-11(15)7(14)8-9-10(12(16-5)18-8)20-13(3,4)19-9/h6-10,12H,1-5H3/t7-,8-,9-,10-,12-/m1/s1
InChIKeyIVRQQBVZYXJEQB-SANCVJEGSA-N
MW353.21 g/mol
LogP1.59
Rot. Bonds4

About propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate

propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate (PubChem CID 101234644) has the molecular formula C13H21BrO6 and a molecular weight of 353.21 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate
PubChem CID101234644
Molecular FormulaC13H21BrO6
Molecular Weight353.21 g/mol
Exact Mass352.05
IUPAC Namepropan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate
SMILESCO[C@@H]1O[C@H]([C@@H](Br)C(=O)OC(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21BrO6/c1-6(2)17-11(15)7(14)8-9-10(12(16-5)18-8)20-13(3,4)19-9/h6-10,12H,1-5H3/t7-,8-,9-,10-,12-/m1/s1
InChIKeyIVRQQBVZYXJEQB-SANCVJEGSA-N
XLogP1.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate with MolForge

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Related Compounds

methyl (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetate
CID 11065232
propan-2-yl 4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 163004340
propan-2-yl (2R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxypropanoate
CID 101172438
(4R)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-hydroxybutan-2-one
CID 101003937
ethyl 2-amino-3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)propanoate
CID 20759889
methyl (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetate
CID 101234654
2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile
CID 102006329
propan-2-yl (2S)-2-amino-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 101234664
(2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid
CID 101234660
2-[[(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enenitrile
CID 135005520
2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
CID 135010935
methyl (2R)-2-[[(2R)-2-bromo-2-[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetyl]amino]propanoate
CID 102258932

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate?
The IUPAC name of propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate (CID 101234644) is propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate.
What is the SMILES notation for propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate?
The canonical SMILES for propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate is CO[C@@H]1O[C@H]([C@@H](Br)C(=O)OC(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate?
The InChIKey is IVRQQBVZYXJEQB-SANCVJEGSA-N. The full InChI is InChI=1S/C13H21BrO6/c1-6(2)17-11(15)7(14)8-9-10(12(16-5)18-8)20-13(3,4)19-9/h6-10,12H,1-5H3/t7-,8-,9-,10-,12-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate?
propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate has a molecular weight of 353.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-bromoacetate is sourced from PubChem (CID 101234644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).