(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C11H14Br2O5 — CID 134870709

IUPAC(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@H](C=C(Br)Br)[C@@H]3OCO[C@@H]3[C@H]2O1
InChIInChI=1S/C11H14Br2O5/c1-11(2)17-9-8-7(14-4-15-8)5(3-6(12)13)16-10(9)18-11/h3,5,7-10H,4H2,1-2H3/t5-,7+,8+,9-,10-/m1/s1
InChIKeyVXTIRKNFUZDCNE-MFQRKTBASA-N
MW386.04 g/mol
LogP2.24
Rot. Bonds1

About (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134870709) has the molecular formula C11H14Br2O5 and a molecular weight of 386.04 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134870709
Molecular FormulaC11H14Br2O5
Molecular Weight386.04 g/mol
Exact Mass383.92
IUPAC Name(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@H](C=C(Br)Br)[C@@H]3OCO[C@@H]3[C@H]2O1
InChIInChI=1S/C11H14Br2O5/c1-11(2)17-9-8-7(14-4-15-8)5(3-6(12)13)16-10(9)18-11/h3,5,7-10H,4H2,1-2H3/t5-,7+,8+,9-,10-/m1/s1
InChIKeyVXTIRKNFUZDCNE-MFQRKTBASA-N
XLogP2.24
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 134870709) is (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2O[C@H](C=C(Br)Br)[C@@H]3OCO[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is VXTIRKNFUZDCNE-MFQRKTBASA-N. The full InChI is InChI=1S/C11H14Br2O5/c1-11(2)17-9-8-7(14-4-15-8)5(3-6(12)13)16-10(9)18-11/h3,5,7-10H,4H2,1-2H3/t5-,7+,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 386.04 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-(2,2-dibromoethenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134870709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).