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

C23H29BrO7 — CID 101000196

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate
SMILESCCCC[C@@](Cc1ccc(Br)cc1)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H29BrO7/c1-5-6-11-23(14(2)25,12-15-7-9-16(24)10-8-15)21(27)28-13-17-18-19(20(26)29-17)31-22(3,4)30-18/h7-10,17-19H,5-6,11-13H2,1-4H3/t17-,18-,19-,23-/m1/s1
InChIKeyUFVSSTREYRXKGQ-FZONSQQESA-N
MW497.38 g/mol
LogP3.75
Rot. Bonds9

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

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate (PubChem CID 101000196) has the molecular formula C23H29BrO7 and a molecular weight of 497.38 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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate.

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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate
PubChem CID101000196
Molecular FormulaC23H29BrO7
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate
SMILESCCCC[C@@](Cc1ccc(Br)cc1)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H29BrO7/c1-5-6-11-23(14(2)25,12-15-7-9-16(24)10-8-15)21(27)28-13-17-18-19(20(26)29-17)31-22(3,4)30-18/h7-10,17-19H,5-6,11-13H2,1-4H3/t17-,18-,19-,23-/m1/s1
InChIKeyUFVSSTREYRXKGQ-FZONSQQESA-N
XLogP3.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate with MolForge

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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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate?
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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate (CID 101000196) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate.
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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate?
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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate is CCCC[C@@](Cc1ccc(Br)cc1)(C(C)=O)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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate?
The InChIKey is UFVSSTREYRXKGQ-FZONSQQESA-N. The full InChI is InChI=1S/C23H29BrO7/c1-5-6-11-23(14(2)25,12-15-7-9-16(24)10-8-15)21(27)28-13-17-18-19(20(26)29-17)31-22(3,4)30-18/h7-10,17-19H,5-6,11-13H2,1-4H3/t17-,18-,19-,23-/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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate has a molecular weight of 497.38 g/mol, XLogP of 3.75, 9 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 (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate is sourced from PubChem (CID 101000196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).