(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C9H11BrO3 — CID 98723623

IUPAC(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@H](Br)[C@H]3C[C@@H]2[C@H]1[C@@H]3CO
InChIInChI=1S/C9H11BrO3/c10-7-3-1-4-6(5(3)2-11)9(12)13-8(4)7/h3-8,11H,1-2H2/t3-,4+,5+,6-,7+,8-/m0/s1
InChIKeyWYAMFMPLCTVLBL-MZNFZHPNSA-N
MW247.09 g/mol
LogP0.55
Rot. Bonds1

About (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 98723623) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID98723623
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@H](Br)[C@H]3C[C@@H]2[C@H]1[C@@H]3CO
InChIInChI=1S/C9H11BrO3/c10-7-3-1-4-6(5(3)2-11)9(12)13-8(4)7/h3-8,11H,1-2H2/t3-,4+,5+,6-,7+,8-/m0/s1
InChIKeyWYAMFMPLCTVLBL-MZNFZHPNSA-N
XLogP0.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11878110
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98131243
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124717650
2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 4895503
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(4-bromophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336769
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1R,2S,3S,6S,7R,9S)-2-bromo-N-naphthalen-1-yl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719553
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 98723623) is (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@@H]2[C@H](Br)[C@H]3C[C@@H]2[C@H]1[C@@H]3CO.
What is the InChIKey of (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is WYAMFMPLCTVLBL-MZNFZHPNSA-N. The full InChI is InChI=1S/C9H11BrO3/c10-7-3-1-4-6(5(3)2-11)9(12)13-8(4)7/h3-8,11H,1-2H2/t3-,4+,5+,6-,7+,8-/m0/s1.
What are the key properties of (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 247.09 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 98723623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).