propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate

C14H21BrO7 — CID 100982029

IUPACpropan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1OC1(Br)C(=O)OC(C)C
InChIInChI=1S/C14H21BrO7/c1-6(2)18-12(16)14(15)10(21-14)8-7(17-5)9-11(19-8)22-13(3,4)20-9/h6-11H,1-5H3/t7-,8-,9+,10?,11+,14?/m0/s1
InChIKeyKRJXDZSNVWGIAZ-BHZQNPLKSA-N
MW381.22 g/mol
LogP1.32
Rot. Bonds4

About propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate

propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate (PubChem CID 100982029) has the molecular formula C14H21BrO7 and a molecular weight of 381.22 g/mol. Its IUPAC name is propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
PubChem CID100982029
Molecular FormulaC14H21BrO7
Molecular Weight381.22 g/mol
Exact Mass380.05
IUPAC Namepropan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1OC1(Br)C(=O)OC(C)C
InChIInChI=1S/C14H21BrO7/c1-6(2)18-12(16)14(15)10(21-14)8-7(17-5)9-11(19-8)22-13(3,4)20-9/h6-11H,1-5H3/t7-,8-,9+,10?,11+,14?/m0/s1
InChIKeyKRJXDZSNVWGIAZ-BHZQNPLKSA-N
XLogP1.32
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate
CID 11269386
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
CID 93476671
(2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide
CID 102258928
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-bromopropanoate
CID 102385404
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate?
The IUPAC name of propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate (CID 100982029) is propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1OC1(Br)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate?
The InChIKey is KRJXDZSNVWGIAZ-BHZQNPLKSA-N. The full InChI is InChI=1S/C14H21BrO7/c1-6(2)18-12(16)14(15)10(21-14)8-7(17-5)9-11(19-8)22-13(3,4)20-9/h6-11H,1-5H3/t7-,8-,9+,10?,11+,14?/m0/s1.
What are the key properties of propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate?
propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate has a molecular weight of 381.22 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate is sourced from PubChem (CID 100982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).