(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

C12H13BrO — CID 99845168

IUPAC(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
SMILESC[C@]12[C@@H]3[C@H]4C[C@@H]5[C@H]3C(=O)[C@@H]1[C@@H]5[C@@H]4[C@H]2Br
InChIInChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3-,4-,5-,6+,7+,8+,9-,11+,12-/m0/s1
InChIKeyDYJXAYHLFCEUAR-MCRQPCKVSA-N
MW253.14 g/mol
LogP2.10
Rot. Bonds

About (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

(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 (PubChem CID 99845168) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99845168
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(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
SMILESC[C@]12[C@@H]3[C@H]4C[C@@H]5[C@H]3C(=O)[C@@H]1[C@@H]5[C@@H]4[C@H]2Br
InChIInChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3-,4-,5-,6+,7+,8+,9-,11+,12-/m0/s1
InChIKeyDYJXAYHLFCEUAR-MCRQPCKVSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
(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
[(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
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 146031272
3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 13148319
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one
CID 10710859
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12[C@@H]3[C@H]4C[C@@H]5[C@H]3C(=O)[C@@H]1[C@@H]5[C@@H]4[C@H]2Br.
What is the InChIKey of (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?
The InChIKey is DYJXAYHLFCEUAR-MCRQPCKVSA-N. The full InChI is InChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3-,4-,5-,6+,7+,8+,9-,11+,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 253.14 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99845168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).