(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one

C16H22O2 — CID 167002857

IUPAC(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one
SMILESCC(=O)[C@@H](C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C16H22O2/c1-11(12(2)17)14-8-6-13(7-9-14)10-15-4-3-5-16(15)18/h6-9,11,15-16,18H,3-5,10H2,1-2H3/t11-,15-,16+/m1/s1
InChIKeyGTAOGFYAXCRFKU-LYRGGWFBSA-N
MW246.35 g/mol
LogP3.08
Rot. Bonds4

About (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one

(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one (PubChem CID 167002857) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one
PubChem CID167002857
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one
SMILESCC(=O)[C@@H](C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C16H22O2/c1-11(12(2)17)14-8-6-13(7-9-14)10-15-4-3-5-16(15)18/h6-9,11,15-16,18H,3-5,10H2,1-2H3/t11-,15-,16+/m1/s1
InChIKeyGTAOGFYAXCRFKU-LYRGGWFBSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one?
The IUPAC name of (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one (CID 167002857) is (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one is CC(=O)[C@@H](C)c1ccc(C[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one?
The InChIKey is GTAOGFYAXCRFKU-LYRGGWFBSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(12(2)17)14-8-6-13(7-9-14)10-15-4-3-5-16(15)18/h6-9,11,15-16,18H,3-5,10H2,1-2H3/t11-,15-,16+/m1/s1.
What are the key properties of (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one?
(3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]butan-2-one is sourced from PubChem (CID 167002857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).