1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone

C12H13BrO3 — CID 177464742

IUPAC1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone
SMILESCC(=O)[C@@]12O[C@@H]1[C@H]1O[C@H]3[C@H](Br)[C@@H]4C[C@H]3[C@H]1[C@@H]42
InChIInChI=1S/C12H13BrO3/c1-3(14)12-7-5-2-4-6(7)10(11(12)16-12)15-9(4)8(5)13/h4-11H,2H2,1H3/t4-,5+,6-,7+,8+,9+,10-,11+,12-/m0/s1
InChIKeyRRYIVFCZTQHNJT-KWMLHIKPSA-N
MW285.14 g/mol
LogP1.14
Rot. Bonds1

About 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone

1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone (PubChem CID 177464742) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone
PubChem CID177464742
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone
SMILESCC(=O)[C@@]12O[C@@H]1[C@H]1O[C@H]3[C@H](Br)[C@@H]4C[C@H]3[C@H]1[C@@H]42
InChIInChI=1S/C12H13BrO3/c1-3(14)12-7-5-2-4-6(7)10(11(12)16-12)15-9(4)8(5)13/h4-11H,2H2,1H3/t4-,5+,6-,7+,8+,9+,10-,11+,12-/m0/s1
InChIKeyRRYIVFCZTQHNJT-KWMLHIKPSA-N
XLogP1.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S,4S,5S,6S,8R,9R,10R)-9-bromo-7-oxatetracyclo[6.3.0.02,6.03,10]undecane-4,5-diol
CID 10890645
(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide
CID 11773739
1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone
CID 98557283
[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
CID 10491968
(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 11131187
(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol
CID 100999144
1-(2,3-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
CID 45085978
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
[(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,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
(1S,2S,3S,5R,6S,7S,8S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonan-8-ol
CID 10654283

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone (CID 177464742) is 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone is CC(=O)[C@@]12O[C@@H]1[C@H]1O[C@H]3[C@H](Br)[C@@H]4C[C@H]3[C@H]1[C@@H]42.
What is the InChIKey of 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone?
The InChIKey is RRYIVFCZTQHNJT-KWMLHIKPSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3(14)12-7-5-2-4-6(7)10(11(12)16-12)15-9(4)8(5)13/h4-11H,2H2,1H3/t4-,5+,6-,7+,8+,9+,10-,11+,12-/m0/s1.
What are the key properties of 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone?
1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone has a molecular weight of 285.14 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,5R,6R,8S,9R,11S,12S)-5-bromo-7,10-dioxapentacyclo[6.4.0.02,6.04,12.09,11]dodecan-11-yl]ethanone is sourced from PubChem (CID 177464742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).