(1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one

C9H12O3 — CID 11217462

IUPAC(1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one
SMILESO=C1C[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]12
InChIInChI=1S/C9H12O3/c10-6-2-3-4-1-5(7(3)6)9(12)8(4)11/h3-5,7-9,11-12H,1-2H2/t3-,4-,5+,7-,8-,9+/m0/s1
InChIKeyOPBMCEICUHBCIA-ZPENWFAFSA-N
MW168.19 g/mol
LogP-0.44
Rot. Bonds

About (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one

(1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one (PubChem CID 11217462) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one
PubChem CID11217462
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one
SMILESO=C1C[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]12
InChIInChI=1S/C9H12O3/c10-6-2-3-4-1-5(7(3)6)9(12)8(4)11/h3-5,7-9,11-12H,1-2H2/t3-,4-,5+,7-,8-,9+/m0/s1
InChIKeyOPBMCEICUHBCIA-ZPENWFAFSA-N
XLogP-0.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one?
The IUPAC name of (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one (CID 11217462) is (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one.
What is the SMILES notation for (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one?
The canonical SMILES for (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one is O=C1C[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]12.
What is the InChIKey of (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one?
The InChIKey is OPBMCEICUHBCIA-ZPENWFAFSA-N. The full InChI is InChI=1S/C9H12O3/c10-6-2-3-4-1-5(7(3)6)9(12)8(4)11/h3-5,7-9,11-12H,1-2H2/t3-,4-,5+,7-,8-,9+/m0/s1.
What are the key properties of (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one?
(1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one has a molecular weight of 168.19 g/mol, XLogP of -0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7S,8R)-7,8-dihydroxytricyclo[4.2.1.02,5]nonan-3-one is sourced from PubChem (CID 11217462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).