[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone

C17H22O3 — CID 11242806

IUPAC[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C[C@@H](CO)OC12CCCCC2
InChIInChI=1S/C17H22O3/c18-12-14-11-15(16(19)13-7-3-1-4-8-13)17(20-14)9-5-2-6-10-17/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2/t14-,15-/m0/s1
InChIKeyBJRUUPQZUODRBR-GJZGRUSLSA-N
MW274.36 g/mol
LogP2.97
Rot. Bonds3

About [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone

[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone (PubChem CID 11242806) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone
PubChem CID11242806
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C[C@@H](CO)OC12CCCCC2
InChIInChI=1S/C17H22O3/c18-12-14-11-15(16(19)13-7-3-1-4-8-13)17(20-14)9-5-2-6-10-17/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2/t14-,15-/m0/s1
InChIKeyBJRUUPQZUODRBR-GJZGRUSLSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl(spiro[2.4]heptan-2-yl)methanone
CID 146164846
3-(1-oxaspiro[4.5]decan-2-yl)-1-phenylpropan-1-one
CID 102898916
phenyl(spiro[3.5]nonan-9-yl)methanone
CID 101482712
2-benzoyl-1-methylcyclohexane-1-carboxylic acid
CID 13054541
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone
CID 101482715
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
(4-phenylphenyl)-spiro[4.4]nonan-4-ylmethanone
CID 102171866
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959
[(2R,3R)-2-benzyl-1-oxaspiro[4.4]nonan-3-yl]methanol
CID 174021702
phenyl(spiro[3,4-dihydro-2H-naphthalene-1,2'-oxolane]-2-yl)methanone
CID 102024747

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone?
The IUPAC name of [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone (CID 11242806) is [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone.
What is the SMILES notation for [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone?
The canonical SMILES for [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1C[C@@H](CO)OC12CCCCC2.
What is the InChIKey of [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone?
The InChIKey is BJRUUPQZUODRBR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22O3/c18-12-14-11-15(16(19)13-7-3-1-4-8-13)17(20-14)9-5-2-6-10-17/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2/t14-,15-/m0/s1.
What are the key properties of [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone?
[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone has a molecular weight of 274.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone is sourced from PubChem (CID 11242806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).