5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one

C10H15BrO4 — CID 12944769

IUPAC5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
SMILESCC1(C2CCC(O)(CBr)O2)CCC(=O)O1
InChIInChI=1S/C10H15BrO4/c1-9(4-3-8(12)15-9)7-2-5-10(13,6-11)14-7/h7,13H,2-6H2,1H3
InChIKeyQZNDDZXGAGQACE-UHFFFAOYSA-N
MW279.13 g/mol
LogP1.34
Rot. Bonds2

About 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one

5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 12944769) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
PubChem CID12944769
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
SMILESCC1(C2CCC(O)(CBr)O2)CCC(=O)O1
InChIInChI=1S/C10H15BrO4/c1-9(4-3-8(12)15-9)7-2-5-10(13,6-11)14-7/h7,13H,2-6H2,1H3
InChIKeyQZNDDZXGAGQACE-UHFFFAOYSA-N
XLogP1.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
CID 10999191
(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
CID 101184301
(5S)-5-methyl-5-[(2S,5R)-5-[(1R,2R,2'R,5S)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-one
CID 139088419
(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 163081021
5-iodo-5-methyloxolan-2-one
CID 129281770
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
CID 98173220
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(hydroxymethyl)oxolan-2-one
CID 10560652
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one
CID 11536114
7a-methyl-5-prop-1-en-2-yl-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 135043182

Frequently Asked Questions

What is the IUPAC name of 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one (CID 12944769) is 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one is CC1(C2CCC(O)(CBr)O2)CCC(=O)O1.
What is the InChIKey of 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is QZNDDZXGAGQACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-9(4-3-8(12)15-9)7-2-5-10(13,6-11)14-7/h7,13H,2-6H2,1H3.
What are the key properties of 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one?
5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 279.13 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 12944769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).