(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one

C9H13BrO3 — CID 11536114

IUPAC(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one
SMILESC[C@@]12C[C@H](CBr)O[C@]1(O)CCC2=O
InChIInChI=1S/C9H13BrO3/c1-8-4-6(5-10)13-9(8,12)3-2-7(8)11/h6,12H,2-5H2,1H3/t6-,8+,9-/m1/s1
InChIKeyDPIJJDMPDZLPCO-BWVDBABLSA-N
MW249.10 g/mol
LogP1.23
Rot. Bonds1

About (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one

(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one (PubChem CID 11536114) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one.

Molecular Properties

Compound Name(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one
PubChem CID11536114
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one
SMILESC[C@@]12C[C@H](CBr)O[C@]1(O)CCC2=O
InChIInChI=1S/C9H13BrO3/c1-8-4-6(5-10)13-9(8,12)3-2-7(8)11/h6,12H,2-5H2,1H3/t6-,8+,9-/m1/s1
InChIKeyDPIJJDMPDZLPCO-BWVDBABLSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10377283
(3R,4aR,7aS)-3-ethenyl-7a-hydroxy-3,4a-dimethyl-6,7-dihydro-4H-cyclopenta[c][1,2]dioxin-5-one
CID 135069048
5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944769
(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
CID 101184301
(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
CID 170989083
(2S,3R,5R,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 90450915
(2R,3S,5S,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 169446202
(3aR,4S,6E,7aS)-6-(bromomethylidene)-3a,4-dihydroxy-7a-methyl-3,4,5,7-tetrahydro-2H-inden-1-one
CID 100934720
3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
CID 59051963
5-hydroxy-2,2-dimethyloxolan-3-one
CID 53438929
5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 102568082

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one?
The IUPAC name of (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one (CID 11536114) is (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one.
What is the SMILES notation for (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one?
The canonical SMILES for (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one is C[C@@]12C[C@H](CBr)O[C@]1(O)CCC2=O.
What is the InChIKey of (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one?
The InChIKey is DPIJJDMPDZLPCO-BWVDBABLSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-8-4-6(5-10)13-9(8,12)3-2-7(8)11/h6,12H,2-5H2,1H3/t6-,8+,9-/m1/s1.
What are the key properties of (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one?
(2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one has a molecular weight of 249.10 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aR)-2-(bromomethyl)-6a-hydroxy-3a-methyl-2,3,5,6-tetrahydrocyclopenta[b]furan-4-one is sourced from PubChem (CID 11536114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).