(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

C11H11BrO — CID 98044415

IUPAC(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@](Br)([C@@H]42)[C@@H]1[C@H]53
InChIInChI=1S/C11H11BrO/c12-11-2-5-3-1-4-6(5)9(11)10(13)7(4)8(3)11/h3-9H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,11-/m0/s1
InChIKeyONLMMKWZAHZSBP-BTHSFRMYSA-N
MW239.11 g/mol
LogP1.85
Rot. Bonds

About (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (PubChem CID 98044415) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.

Molecular Properties

Compound Name(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
PubChem CID98044415
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@](Br)([C@@H]42)[C@@H]1[C@H]53
InChIInChI=1S/C11H11BrO/c12-11-2-5-3-1-4-6(5)9(11)10(13)7(4)8(3)11/h3-9H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,11-/m0/s1
InChIKeyONLMMKWZAHZSBP-BTHSFRMYSA-N
XLogP1.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one with MolForge

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Related Compounds

(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(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,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
(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,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
[(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,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1R,2S,3S,5S,6S,8R,9R,10R)-1,7,7-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124732167
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 146031272
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
(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 (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The IUPAC name of (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (CID 98044415) is (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.
What is the SMILES notation for (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The canonical SMILES for (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is O=C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@](Br)([C@@H]42)[C@@H]1[C@H]53.
What is the InChIKey of (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The InChIKey is ONLMMKWZAHZSBP-BTHSFRMYSA-N. The full InChI is InChI=1S/C11H11BrO/c12-11-2-5-3-1-4-6(5)9(11)10(13)7(4)8(3)11/h3-9H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,11-/m0/s1.
What are the key properties of (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one has a molecular weight of 239.11 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is sourced from PubChem (CID 98044415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).