(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane

C9H13BrO — CID 13003783

IUPAC(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane
SMILESBrC1[C@H]2CC[C@@H]3O[C@@H]3CC[C@@H]12
InChIInChI=1S/C9H13BrO/c10-9-5-1-3-7-8(11-7)4-2-6(5)9/h5-9H,1-4H2/t5-,6+,7-,8+,9?
InChIKeySTCZPVWFJORWMF-USOQZRIPSA-N
MW217.11 g/mol
LogP2.34
Rot. Bonds

About (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane

(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane (PubChem CID 13003783) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane.

Molecular Properties

Compound Name(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane
PubChem CID13003783
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane
SMILESBrC1[C@H]2CC[C@@H]3O[C@@H]3CC[C@@H]12
InChIInChI=1S/C9H13BrO/c10-9-5-1-3-7-8(11-7)4-2-6(5)9/h5-9H,1-4H2/t5-,6+,7-,8+,9?
InChIKeySTCZPVWFJORWMF-USOQZRIPSA-N
XLogP2.34
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.34
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

(1S,4S,6R,9R)-5,10-dibromotricyclo[7.1.0.04,6]decane
CID 102446980
(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
(1R,2S,4S,5S,6R,9S)-5,9-dibromotricyclo[4.2.1.02,4]nonane
CID 15248260
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
4-methyl-8-oxabicyclo[5.1.0]octane
CID 45120447
(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene
CID 98551912
4-(8-oxabicyclo[5.1.0]octan-4-ylmethyl)-8-oxabicyclo[5.1.0]octane
CID 21344282
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
3,8-dioxatricyclo[3.2.1.02,4]octane
CID 15647432

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane?
The IUPAC name of (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane (CID 13003783) is (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane.
What is the SMILES notation for (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane?
The canonical SMILES for (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane is BrC1[C@H]2CC[C@@H]3O[C@@H]3CC[C@@H]12.
What is the InChIKey of (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane?
The InChIKey is STCZPVWFJORWMF-USOQZRIPSA-N. The full InChI is InChI=1S/C9H13BrO/c10-9-5-1-3-7-8(11-7)4-2-6(5)9/h5-9H,1-4H2/t5-,6+,7-,8+,9?.
What are the key properties of (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane?
(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane has a molecular weight of 217.11 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane is sourced from PubChem (CID 13003783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).