4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C15H22Br2O2 — CID 59720798

IUPAC4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(C(Br)(Br)C3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C15H22Br2O2/c1-13-5-3-9(7-11(13)18-13)15(16,17)10-4-6-14(2)12(8-10)19-14/h9-12H,3-8H2,1-2H3
InChIKeyCNTIOUSPYOEBEQ-UHFFFAOYSA-N
MW394.15 g/mol
LogP4.39
Rot. Bonds2

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

4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720798) has the molecular formula C15H22Br2O2 and a molecular weight of 394.15 g/mol. Its IUPAC name is 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59720798
Molecular FormulaC15H22Br2O2
Molecular Weight394.15 g/mol
Exact Mass392.00
IUPAC Name4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(C(Br)(Br)C3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C15H22Br2O2/c1-13-5-3-9(7-11(13)18-13)15(16,17)10-4-6-14(2)12(8-10)19-14/h9-12H,3-8H2,1-2H3
InChIKeyCNTIOUSPYOEBEQ-UHFFFAOYSA-N
XLogP4.39
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576
1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 143295930
bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
CID 5250430
4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 155728994
5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
CID 45028614
(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 155291223
(4R,6S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 86744464

Frequently Asked Questions

What is the IUPAC name of 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 59720798) is 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CC12CCC(C(Br)(Br)C3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is CNTIOUSPYOEBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O2/c1-13-5-3-9(7-11(13)18-13)15(16,17)10-4-6-14(2)12(8-10)19-14/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 394.15 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).