(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane

C7H10Br2O — CID 99952725

IUPAC(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@]12C[C@H](Br)[C@@H](Br)C[C@@H]1O2
InChIInChI=1S/C7H10Br2O/c1-7-3-5(9)4(8)2-6(7)10-7/h4-6H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1
InChIKeyJVHROALZCZFSSO-AXMZGBSTSA-N
MW269.96 g/mol
LogP2.46
Rot. Bonds

About (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane

(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 99952725) has the molecular formula C7H10Br2O and a molecular weight of 269.96 g/mol. Its IUPAC name is (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID99952725
Molecular FormulaC7H10Br2O
Molecular Weight269.96 g/mol
Exact Mass267.91
IUPAC Name(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@]12C[C@H](Br)[C@@H](Br)C[C@@H]1O2
InChIInChI=1S/C7H10Br2O/c1-7-3-5(9)4(8)2-6(7)10-7/h4-6H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1
InChIKeyJVHROALZCZFSSO-AXMZGBSTSA-N
XLogP2.46
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.96
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4R,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 98553630
(1R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
CID 98083759
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 124922220
trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide
CID 10354714
(1S,3R,5R)-N,N,1-trimethyl-6-oxabicyclo[3.1.0]hexane-3-carboxamide
CID 10103561
(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
CID 102243857
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798
1,1'-dimethyl-3,3'-spirobi[6-oxa-3-germabicyclo[3.1.0]hexane]
CID 549385
ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 91611830
N-[2-[(4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 59364622
1,3-dimethyl-4-(propoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 59735637

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 99952725) is (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane is C[C@]12C[C@H](Br)[C@@H](Br)C[C@@H]1O2.
What is the InChIKey of (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is JVHROALZCZFSSO-AXMZGBSTSA-N. The full InChI is InChI=1S/C7H10Br2O/c1-7-3-5(9)4(8)2-6(7)10-7/h4-6H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1.
What are the key properties of (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane?
(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 269.96 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 99952725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).