(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

C10H15BrO3 — CID 129412769

IUPAC(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCC1(C)[C@]2(CO)CC[C@]1(C(=O)O)[C@H]2Br
InChIInChI=1S/C10H15BrO3/c1-8(2)9(5-12)3-4-10(8,6(9)11)7(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)/t6-,9-,10+/m0/s1
InChIKeyBUENEWIZQLXVKL-JMOVZRAMSA-N
MW263.13 g/mol
LogP1.63
Rot. Bonds2

About (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 129412769) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID129412769
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Name(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCC1(C)[C@]2(CO)CC[C@]1(C(=O)O)[C@H]2Br
InChIInChI=1S/C10H15BrO3/c1-8(2)9(5-12)3-4-10(8,6(9)11)7(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)/t6-,9-,10+/m0/s1
InChIKeyBUENEWIZQLXVKL-JMOVZRAMSA-N
XLogP1.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 102547723
(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 98135264
(2-bromo-1-methylcyclopropyl)methanol
CID 12502936
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(1S,4S,6R)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146082
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 27290358
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146084
6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728155
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98142940
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 4861371
[4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861465
6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728170

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid (CID 129412769) is (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid is CC1(C)[C@]2(CO)CC[C@]1(C(=O)O)[C@H]2Br.
What is the InChIKey of (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is BUENEWIZQLXVKL-JMOVZRAMSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-8(2)9(5-12)3-4-10(8,6(9)11)7(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)/t6-,9-,10+/m0/s1.
What are the key properties of (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 263.13 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 129412769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).