[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate

C13H13BrO3 — CID 146031613

IUPAC[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
SMILESCC(=O)O[C@@]12[C@H]3[C@@H]4CC5C([C@@H]4[C@@H]1Br)[C@@H]2C(=O)[C@H]53
InChIInChI=1S/C13H13BrO3/c1-3(15)17-13-9-5-2-4-6(7(5)12(13)14)10(13)11(16)8(4)9/h4-10,12H,2H2,1H3/t4?,5-,6?,7-,8-,9+,10-,12+,13-/m1/s1
InChIKeyYYDDGFHTTSOHPQ-WJIKRSBRSA-N
MW297.15 g/mol
LogP1.39
Rot. Bonds1

About [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate

[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate (PubChem CID 146031613) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
PubChem CID146031613
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
SMILESCC(=O)O[C@@]12[C@H]3[C@@H]4CC5C([C@@H]4[C@@H]1Br)[C@@H]2C(=O)[C@H]53
InChIInChI=1S/C13H13BrO3/c1-3(15)17-13-9-5-2-4-6(7(5)12(13)14)10(13)11(16)8(4)9/h4-10,12H,2H2,1H3/t4?,5-,6?,7-,8-,9+,10-,12+,13-/m1/s1
InChIKeyYYDDGFHTTSOHPQ-WJIKRSBRSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate with MolForge

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Related Compounds

[(1R,2R,3S,5R,6R,8R,9S,10R,11R,12R)-7-oxo-1-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecanyl] acetate
CID 10538254
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845168
(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 146031405
[(1S,2S,3S,5S,6S,7S,8R,9S,10R,11S)-7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 98117310
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
[(1S,2R,3R,5R,6S,8R,9R,10S,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 2307306
[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 99844933
[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
CID 124919984
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 18389734

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
The IUPAC name of [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate (CID 146031613) is [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate.
What is the SMILES notation for [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
The canonical SMILES for [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate is CC(=O)O[C@@]12[C@H]3[C@@H]4CC5C([C@@H]4[C@@H]1Br)[C@@H]2C(=O)[C@H]53.
What is the InChIKey of [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
The InChIKey is YYDDGFHTTSOHPQ-WJIKRSBRSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3(15)17-13-9-5-2-4-6(7(5)12(13)14)10(13)11(16)8(4)9/h4-10,12H,2H2,1H3/t4?,5-,6?,7-,8-,9+,10-,12+,13-/m1/s1.
What are the key properties of [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate?
[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate has a molecular weight of 297.15 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate is sourced from PubChem (CID 146031613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).