(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane

C15H22Br2O2 — CID 163075541

IUPAC(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
SMILESCC1(C)[C@H](Br)CC[C@@]2(C)O/C(=C/Br)[C@@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C15H22Br2O2/c1-13(2)9-7-11-15(4,19-11)12(8-16)18-14(9,3)6-5-10(13)17/h8-11H,5-7H2,1-4H3/b12-8+/t9-,10-,11+,14-,15+/m1/s1
InChIKeyJHYKYQBUFLQJDA-BCYBPIRJSA-N
MW394.15 g/mol
LogP4.76
Rot. Bonds

About (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane

(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane (PubChem CID 163075541) has the molecular formula C15H22Br2O2 and a molecular weight of 394.15 g/mol. Its IUPAC name is (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane.

Molecular Properties

Compound Name(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
PubChem CID163075541
Molecular FormulaC15H22Br2O2
Molecular Weight394.15 g/mol
Exact Mass392.00
IUPAC Name(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
SMILESCC1(C)[C@H](Br)CC[C@@]2(C)O/C(=C/Br)[C@@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C15H22Br2O2/c1-13(2)9-7-11-15(4,19-11)12(8-16)18-14(9,3)6-5-10(13)17/h8-11H,5-7H2,1-4H3/b12-8+/t9-,10-,11+,14-,15+/m1/s1
InChIKeyJHYKYQBUFLQJDA-BCYBPIRJSA-N
XLogP4.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 54.76
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'}

Analyze (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane with MolForge

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Related Compounds

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(1R,3S,6R,9S)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonane-9-carbaldehyde
CID 10954118
(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 139039836
[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
CID 11059594
(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
CID 44626954
(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 10386046
(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene
CID 66806745
5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
CID 45028614
14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 157269172
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798
3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane?
The IUPAC name of (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane (CID 163075541) is (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane.
What is the SMILES notation for (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane?
The canonical SMILES for (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane is CC1(C)[C@H](Br)CC[C@@]2(C)O/C(=C/Br)[C@@]3(C)O[C@H]3C[C@H]12.
What is the InChIKey of (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane?
The InChIKey is JHYKYQBUFLQJDA-BCYBPIRJSA-N. The full InChI is InChI=1S/C15H22Br2O2/c1-13(2)9-7-11-15(4,19-11)12(8-16)18-14(9,3)6-5-10(13)17/h8-11H,5-7H2,1-4H3/b12-8+/t9-,10-,11+,14-,15+/m1/s1.
What are the key properties of (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane?
(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane has a molecular weight of 394.15 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane is sourced from PubChem (CID 163075541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).