(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

C10H13BrO2 — CID 101222982

IUPAC(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(CBr)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C10H13BrO2/c1-6(5-11)7-3-8(12)10(2)9(4-7)13-10/h7,9H,1,3-5H2,2H3/t7-,9+,10-/m0/s1
InChIKeyDZUXHCKNGVSWAN-SFGNSQDASA-N
MW245.12 g/mol
LogP2.07
Rot. Bonds2

About (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 101222982) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID101222982
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(CBr)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C10H13BrO2/c1-6(5-11)7-3-8(12)10(2)9(4-7)13-10/h7,9H,1,3-5H2,2H3/t7-,9+,10-/m0/s1
InChIKeyDZUXHCKNGVSWAN-SFGNSQDASA-N
XLogP2.07
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(4S)-4-(1-hydroperoxy-1-methoxyethyl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59968762
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 11345224
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
(3aR,5R,7aS)-3,7a-dimethyl-5-prop-1-en-2-yl-3-prop-2-enyl-3a,4,5,6-tetrahydro-2H-1-benzofuran-7-one
CID 23659553
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
CID 10878466
3-bromoprop-1-en-2-ylcyclopentane
CID 66872337
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 101222982) is (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(CBr)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1.
What is the InChIKey of (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is DZUXHCKNGVSWAN-SFGNSQDASA-N. The full InChI is InChI=1S/C10H13BrO2/c1-6(5-11)7-3-8(12)10(2)9(4-7)13-10/h7,9H,1,3-5H2,2H3/t7-,9+,10-/m0/s1.
What are the key properties of (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 245.12 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 101222982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).