(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol

C9H8Br2O — CID 6543581

IUPAC(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
SMILESO[C@@H]1C2[C@@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C14Br
InChIInChI=1S/C9H8Br2O/c10-8-2-1-3(8)5-6(8)4(2)9(5,11)7(1)12/h1-7,12H/t1?,2-,3-,4-,5+,6?,7-,8?,9?/m1/s1
InChIKeyGBAQWXVCNHZZOQ-LQAGEOKESA-N
MW291.97 g/mol
LogP1.38
Rot. Bonds

About (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol

(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol (PubChem CID 6543581) has the molecular formula C9H8Br2O and a molecular weight of 291.97 g/mol. Its IUPAC name is (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol.

Molecular Properties

Compound Name(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
PubChem CID6543581
Molecular FormulaC9H8Br2O
Molecular Weight291.97 g/mol
Exact Mass289.89
IUPAC Name(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
SMILESO[C@@H]1C2[C@@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C14Br
InChIInChI=1S/C9H8Br2O/c10-8-2-1-3(8)5-6(8)4(2)9(5,11)7(1)12/h1-7,12H/t1?,2-,3-,4-,5+,6?,7-,8?,9?/m1/s1
InChIKeyGBAQWXVCNHZZOQ-LQAGEOKESA-N
XLogP1.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.97
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dibromopentacyclo[4.3.0.0~2,5~.0~3,8~.0~4,7~]nonane-9,9-diol
CID 45036184
1,4-Dibromopentacyclo[4.3.0.0~2,5~.0~3,8~.0~4,7~]nonan-9-ol
CID 11834598
4-Bromopentacyclo[4.3.0.0~2,5~.0~3,8~.0~4,7~]nonan-9-ol
CID 90482176
(2R,3R,6S,7S,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131210
(2R,3S,6S,7S,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131211
(2S,3S,6S,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131212
(2S,3S,6S,7S,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131213
(2R,3S,6R,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98554835
(2S,3S,6R,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98554837
(2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98554839
(2R,3R,6S,7S)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol
CID 98925122
(2R,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725827

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
The IUPAC name of (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol (CID 6543581) is (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol.
What is the SMILES notation for (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
The canonical SMILES for (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol is O[C@@H]1C2[C@@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C14Br.
What is the InChIKey of (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
The InChIKey is GBAQWXVCNHZZOQ-LQAGEOKESA-N. The full InChI is InChI=1S/C9H8Br2O/c10-8-2-1-3(8)5-6(8)4(2)9(5,11)7(1)12/h1-7,12H/t1?,2-,3-,4-,5+,6?,7-,8?,9?/m1/s1.
What are the key properties of (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol has a molecular weight of 291.97 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol is sourced from PubChem (CID 6543581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).