7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one

C9H14O3 — CID 91990168

IUPAC7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2COCC1CC(CO)C2
InChIInChI=1S/C9H14O3/c10-3-6-1-7-4-12-5-8(2-6)9(7)11/h6-8,10H,1-5H2
InChIKeyPRLQAUKGMAEFRJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.22
Rot. Bonds1

About 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one

7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one (PubChem CID 91990168) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
PubChem CID91990168
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2COCC1CC(CO)C2
InChIInChI=1S/C9H14O3/c10-3-6-1-7-4-12-5-8(2-6)9(7)11/h6-8,10H,1-5H2
InChIKeyPRLQAUKGMAEFRJ-UHFFFAOYSA-N
XLogP0.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98124662
7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one
CID 68652497
methyl (1R,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylate
CID 98469521
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,5R)-7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-one
CID 12561268
cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
CID 13239186
[(1R,5R)-6-oxabicyclo[3.1.0]hexan-3-yl]methanol
CID 124527310
1,4-dioxepan-6-ylmethanol
CID 67454962
4-[3-(hydroxymethyl)cyclobutyl]phenol
CID 105437523
3-(hydroxymethyl)cyclobutan-1-ol
CID 14045176
(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254451
[(2R)-2,6-dimethyloxan-4-yl]methanol
CID 69262648

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one (CID 91990168) is 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one is O=C1C2COCC1CC(CO)C2.
What is the InChIKey of 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
The InChIKey is PRLQAUKGMAEFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-3-6-1-7-4-12-5-8(2-6)9(7)11/h6-8,10H,1-5H2.
What are the key properties of 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one?
7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one has a molecular weight of 170.21 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 91990168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).