(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one

C14H18O3 — CID 139603112

IUPAC(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one
SMILESCCCC[C@H]1C[C@H](c2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C14H18O3/c1-2-3-4-12-9-13(14(16)17-12)10-5-7-11(15)8-6-10/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13+/m0/s1
InChIKeyYTMCZFSRKLQYNR-QWHCGFSZSA-N
MW234.29 g/mol
LogP2.98
Rot. Bonds4

About (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one

(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one (PubChem CID 139603112) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one
PubChem CID139603112
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one
SMILESCCCC[C@H]1C[C@H](c2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C14H18O3/c1-2-3-4-12-9-13(14(16)17-12)10-5-7-11(15)8-6-10/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13+/m0/s1
InChIKeyYTMCZFSRKLQYNR-QWHCGFSZSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
[4-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 15653395
[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 100993576
(3S)-3-amino-5-butyloxolan-2-one
CID 23562305
(3S,5S)-3-amino-5-butyloxolan-2-one
CID 45082203
6-butyl-3-(4-methoxyphenyl)oxan-2-one
CID 21247895
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
(3S,5R)-5-butyl-3-chlorooxolan-2-one
CID 92951740
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
5-hexyl-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 22368592

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one?
The IUPAC name of (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one (CID 139603112) is (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one?
The canonical SMILES for (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one is CCCC[C@H]1C[C@H](c2ccc(O)cc2)C(=O)O1.
What is the InChIKey of (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one?
The InChIKey is YTMCZFSRKLQYNR-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-12-9-13(14(16)17-12)10-5-7-11(15)8-6-10/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one?
(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one is sourced from PubChem (CID 139603112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).