9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C12H18O3 — CID 58887285

IUPAC9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCCCC1C2CC3C(OC(=O)C13)C2O
InChIInChI=1S/C12H18O3/c1-2-3-4-6-7-5-8-9(6)12(14)15-11(8)10(7)13/h6-11,13H,2-5H2,1H3
InChIKeyRNIGEJNHEABLCZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.35
Rot. Bonds3

About 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 58887285) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID58887285
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCCCCC1C2CC3C(OC(=O)C13)C2O
InChIInChI=1S/C12H18O3/c1-2-3-4-6-7-5-8-9(6)12(14)15-11(8)10(7)13/h6-11,13H,2-5H2,1H3
InChIKeyRNIGEJNHEABLCZ-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 89125087
2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140785075
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 121015643
(1-ethylcyclopentyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59170530
(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14979490
(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98723623
(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11878110
3-butyloxiran-2-one
CID 18762090
(1S,2S,3S,6R,7R,9S)-2-hydroxy-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide;propan-2-ol
CID 139191284
(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59146605
cyclohexyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59602241
(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98475677

Frequently Asked Questions

What is the IUPAC name of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 58887285) is 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CCCCC1C2CC3C(OC(=O)C13)C2O.
What is the InChIKey of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is RNIGEJNHEABLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-6-7-5-8-9(6)12(14)15-11(8)10(7)13/h6-11,13H,2-5H2,1H3.
What are the key properties of 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 210.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 58887285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).