(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one

C10H11BrO4 — CID 101156916

IUPAC(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one
SMILESCC1(C)O[C@@H]2C=C[C@@H](Br)[C@H]3OC(=O)[C@]32O1
InChIInChI=1S/C10H11BrO4/c1-9(2)14-6-4-3-5(11)7-10(6,15-9)8(12)13-7/h3-7H,1-2H3/t5-,6-,7-,10-/m1/s1
InChIKeyVKPMGKHCUCLUPC-DAGMQNCNSA-N
MW275.10 g/mol
LogP1.14
Rot. Bonds

About (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one

(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one (PubChem CID 101156916) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one.

Molecular Properties

Compound Name(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one
PubChem CID101156916
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one
SMILESCC1(C)O[C@@H]2C=C[C@@H](Br)[C@H]3OC(=O)[C@]32O1
InChIInChI=1S/C10H11BrO4/c1-9(2)14-6-4-3-5(11)7-10(6,15-9)8(12)13-7/h3-7H,1-2H3/t5-,6-,7-,10-/m1/s1
InChIKeyVKPMGKHCUCLUPC-DAGMQNCNSA-N
XLogP1.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one?
The IUPAC name of (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one (CID 101156916) is (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one.
What is the SMILES notation for (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one?
The canonical SMILES for (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one is CC1(C)O[C@@H]2C=C[C@@H](Br)[C@H]3OC(=O)[C@]32O1.
What is the InChIKey of (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one?
The InChIKey is VKPMGKHCUCLUPC-DAGMQNCNSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-9(2)14-6-4-3-5(11)7-10(6,15-9)8(12)13-7/h3-7H,1-2H3/t5-,6-,7-,10-/m1/s1.
What are the key properties of (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one?
(1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one has a molecular weight of 275.10 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8R)-5-bromo-10,10-dimethyl-3,9,11-trioxatricyclo[6.3.0.01,4]undec-6-en-2-one is sourced from PubChem (CID 101156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).