5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one

C11H15BrO4 — CID 71050942

IUPAC5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one
SMILESCC1(C)OC[C@H](C2C=CC(C)(Br)C(=O)O2)O1
InChIInChI=1S/C11H15BrO4/c1-10(2)14-6-8(16-10)7-4-5-11(3,12)9(13)15-7/h4-5,7-8H,6H2,1-3H3/t7?,8-,11?/m1/s1
InChIKeyPFWRPMQLSVDXHT-JKDSDDBFSA-N
MW291.14 g/mol
LogP1.77
Rot. Bonds1

About 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one

5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one (PubChem CID 71050942) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one.

Molecular Properties

Compound Name5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one
PubChem CID71050942
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one
SMILESCC1(C)OC[C@H](C2C=CC(C)(Br)C(=O)O2)O1
InChIInChI=1S/C11H15BrO4/c1-10(2)14-6-8(16-10)7-4-5-11(3,12)9(13)15-7/h4-5,7-8H,6H2,1-3H3/t7?,8-,11?/m1/s1
InChIKeyPFWRPMQLSVDXHT-JKDSDDBFSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 14525638
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2H-chromene
CID 58400519
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
CID 28951440

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one?
The IUPAC name of 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one (CID 71050942) is 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one.
What is the SMILES notation for 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one?
The canonical SMILES for 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one is CC1(C)OC[C@H](C2C=CC(C)(Br)C(=O)O2)O1.
What is the InChIKey of 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one?
The InChIKey is PFWRPMQLSVDXHT-JKDSDDBFSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-10(2)14-6-8(16-10)7-4-5-11(3,12)9(13)15-7/h4-5,7-8H,6H2,1-3H3/t7?,8-,11?/m1/s1.
What are the key properties of 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one?
5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one has a molecular weight of 291.14 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one is sourced from PubChem (CID 71050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).