[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate

C20H23BrO7 — CID 101000191

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate
SMILESCC(=O)[C@](C)(Cc1ccc(Br)cc1)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H23BrO7/c1-11(22)20(4,9-12-5-7-13(21)8-6-12)18(24)25-10-14-15-16(17(23)26-14)28-19(2,3)27-15/h5-8,14-16H,9-10H2,1-4H3/t14-,15-,16-,20+/m1/s1
InChIKeyOLCCIGKWHPZYCZ-NLDJYOPPSA-N
MW455.30 g/mol
LogP2.58
Rot. Bonds6

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate (PubChem CID 101000191) has the molecular formula C20H23BrO7 and a molecular weight of 455.30 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate
PubChem CID101000191
Molecular FormulaC20H23BrO7
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate
SMILESCC(=O)[C@](C)(Cc1ccc(Br)cc1)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H23BrO7/c1-11(22)20(4,9-12-5-7-13(21)8-6-12)18(24)25-10-14-15-16(17(23)26-14)28-19(2,3)27-15/h5-8,14-16H,9-10H2,1-4H3/t14-,15-,16-,20+/m1/s1
InChIKeyOLCCIGKWHPZYCZ-NLDJYOPPSA-N
XLogP2.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate (CID 101000191) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate is CC(=O)[C@](C)(Cc1ccc(Br)cc1)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate?
The InChIKey is OLCCIGKWHPZYCZ-NLDJYOPPSA-N. The full InChI is InChI=1S/C20H23BrO7/c1-11(22)20(4,9-12-5-7-13(21)8-6-12)18(24)25-10-14-15-16(17(23)26-14)28-19(2,3)27-15/h5-8,14-16H,9-10H2,1-4H3/t14-,15-,16-,20+/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate has a molecular weight of 455.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 101000191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).