(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one

C19H36O3 — CID 11077856

IUPAC(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h16-18,20H,3-15H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyBEEKFGLUGMQFSX-SQNIBIBYSA-N
MW312.49 g/mol
LogP5.00
Rot. Bonds13

About (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one

(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one (PubChem CID 11077856) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
PubChem CID11077856
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h16-18,20H,3-15H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyBEEKFGLUGMQFSX-SQNIBIBYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 55.00
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

3-dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
CID 6712595
(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
CID 102003035
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one (CID 11077856) is (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one is CCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one?
The InChIKey is BEEKFGLUGMQFSX-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h16-18,20H,3-15H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one?
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one has a molecular weight of 312.49 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one is sourced from PubChem (CID 11077856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).