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

C9H9BrO — CID 98554839

IUPAC(2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
SMILESO[C@@H]1C2[C@H]3C4[C@H]2[C@H]2C1[C@H]3C42Br
InChIInChI=1S/C9H9BrO/c10-9-5-2-1-3(5)7(9)4(6(2)9)8(1)11/h1-8,11H/t1?,2-,3-,4?,5?,6-,7-,8+,9?/m0/s1
InChIKeyPSNKGCPHSUJJIH-LLGZXSSJSA-N
MW213.07 g/mol
LogP0.86
Rot. Bonds

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

(2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol (PubChem CID 98554839) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol.

Molecular Properties

Compound Name(2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
PubChem CID98554839
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name(2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
SMILESO[C@@H]1C2[C@H]3C4[C@H]2[C@H]2C1[C@H]3C42Br
InChIInChI=1S/C9H9BrO/c10-9-5-2-1-3(5)7(9)4(6(2)9)8(1)11/h1-8,11H/t1?,2-,3-,4?,5?,6-,7-,8+,9?/m0/s1
InChIKeyPSNKGCPHSUJJIH-LLGZXSSJSA-N
XLogP0.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
The IUPAC name of (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol (CID 98554839) is (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol.
What is the SMILES notation for (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
The canonical SMILES for (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol is O[C@@H]1C2[C@H]3C4[C@H]2[C@H]2C1[C@H]3C42Br.
What is the InChIKey of (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
The InChIKey is PSNKGCPHSUJJIH-LLGZXSSJSA-N. The full InChI is InChI=1S/C9H9BrO/c10-9-5-2-1-3(5)7(9)4(6(2)9)8(1)11/h1-8,11H/t1?,2-,3-,4?,5?,6-,7-,8+,9?/m0/s1.
What are the key properties of (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol?
(2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol has a molecular weight of 213.07 g/mol, XLogP of 0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S,7S,9R)-4-bromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol is sourced from PubChem (CID 98554839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).