[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate

C12H13BrO2 — CID 125035517

IUPAC[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]3Br)[C@H]21
InChIInChI=1S/C12H13BrO2/c1-6(14)15-10-5-4-7-8-2-3-9(11(7)10)12(8)13/h2-5,7-12H,1H3/t7-,8-,9-,10-,11+,12-/m1/s1
InChIKeyPVTYTHDWFCMPGF-QSZMHOAKSA-N
MW269.14 g/mol
LogP2.30
Rot. Bonds1

About [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate

[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate (PubChem CID 125035517) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
PubChem CID125035517
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]3Br)[C@H]21
InChIInChI=1S/C12H13BrO2/c1-6(14)15-10-5-4-7-8-2-3-9(11(7)10)12(8)13/h2-5,7-12H,1H3/t7-,8-,9-,10-,11+,12-/m1/s1
InChIKeyPVTYTHDWFCMPGF-QSZMHOAKSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,6R,7S,8S)-6-acetyloxy-11-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate;methane;(1R,2R,3S,6R,7S,8S)-11-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 161423709
[(1'S,2'R,3'S,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
CID 98164151
[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
CID 10955892
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 12740347

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
The IUPAC name of [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate (CID 125035517) is [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate.
What is the SMILES notation for [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
The canonical SMILES for [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate is CC(=O)O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]3Br)[C@H]21.
What is the InChIKey of [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
The InChIKey is PVTYTHDWFCMPGF-QSZMHOAKSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-6(14)15-10-5-4-7-8-2-3-9(11(7)10)12(8)13/h2-5,7-12H,1H3/t7-,8-,9-,10-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate?
[(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate has a molecular weight of 269.14 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,7R,10R)-10-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate is sourced from PubChem (CID 125035517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).