(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one

C22H34O3 — CID 102003035

IUPAC(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H34O3/c1-18-21(23)20(22(24)25-18)17-13-8-6-4-2-3-5-7-10-14-19-15-11-9-12-16-19/h9,11-12,15-16,18,20-21,23H,2-8,10,13-14,17H2,1H3/t18-,20-,21+/m0/s1
InChIKeyKBXLOAWJUIAVPA-SESVDKBCSA-N
MW346.51 g/mol
LogP5.05
Rot. Bonds12

About (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one

(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one (PubChem CID 102003035) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
PubChem CID102003035
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H34O3/c1-18-21(23)20(22(24)25-18)17-13-8-6-4-2-3-5-7-10-14-19-15-11-9-12-16-19/h9,11-12,15-16,18,20-21,23H,2-8,10,13-14,17H2,1H3/t18-,20-,21+/m0/s1
InChIKeyKBXLOAWJUIAVPA-SESVDKBCSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
CID 90823416
2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
CID 86280037
(4R,5R)-4-methyl-5-(3-oxo-12-phenyldodecyl)-1,3-oxazolidin-2-one
CID 11068360
4-phenylbutylbenzene
CID 141301927
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279
(3R,4R,5S)-4-hydroxy-5-methyl-3-[(2R)-2-methylbutyl]oxolan-2-one
CID 163073070
3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69066807
hexylbenzene;hydrogen peroxide
CID 90001206
(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one
CID 146171515

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one (CID 102003035) is (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one is C[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCc2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one?
The InChIKey is KBXLOAWJUIAVPA-SESVDKBCSA-N. The full InChI is InChI=1S/C22H34O3/c1-18-21(23)20(22(24)25-18)17-13-8-6-4-2-3-5-7-10-14-19-15-11-9-12-16-19/h9,11-12,15-16,18,20-21,23H,2-8,10,13-14,17H2,1H3/t18-,20-,21+/m0/s1.
What are the key properties of (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one?
(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one has a molecular weight of 346.51 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one is sourced from PubChem (CID 102003035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).