(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane

C10H14Br2O2 — CID 11131187

IUPAC(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2O1
InChIInChI=1S/C10H14Br2O2/c1-10(2)13-8-4-3-5(9(8)14-10)7(12)6(4)11/h4-9H,3H2,1-2H3/t4-,5+,6-,7-,8-,9+/m1/s1
InChIKeySKDBWLTZEFKTEU-IQBJDPKBSA-N
MW326.03 g/mol
LogP2.68
Rot. Bonds

About (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane

(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane (PubChem CID 11131187) has the molecular formula C10H14Br2O2 and a molecular weight of 326.03 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
PubChem CID11131187
Molecular FormulaC10H14Br2O2
Molecular Weight326.03 g/mol
Exact Mass323.94
IUPAC Name(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2O1
InChIInChI=1S/C10H14Br2O2/c1-10(2)13-8-4-3-5(9(8)14-10)7(12)6(4)11/h4-9H,3H2,1-2H3/t4-,5+,6-,7-,8-,9+/m1/s1
InChIKeySKDBWLTZEFKTEU-IQBJDPKBSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.03
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

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4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-ol
CID 72760608
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
(3aR,4S,6R,6aS)-6-(2-bromoethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 11777609
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane (CID 11131187) is (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane is CC1(C)O[C@@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
The InChIKey is SKDBWLTZEFKTEU-IQBJDPKBSA-N. The full InChI is InChI=1S/C10H14Br2O2/c1-10(2)13-8-4-3-5(9(8)14-10)7(12)6(4)11/h4-9H,3H2,1-2H3/t4-,5+,6-,7-,8-,9+/m1/s1.
What are the key properties of (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane has a molecular weight of 326.03 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 11131187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).