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

C21H40O4 — CID 25259001

IUPAC(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one
SMILESCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h18-19,22-23H,3-17H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyWUAZQZWJEFJAIL-IRFCIJBXSA-N
MW356.55 g/mol
LogP4.75
Rot. Bonds15

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

(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one (PubChem CID 25259001) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one
PubChem CID25259001
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one
SMILESCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h18-19,22-23H,3-17H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyWUAZQZWJEFJAIL-IRFCIJBXSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl Isostearate
CID 3016527
Sorbitan Isostearate
CID 91886584
Laherradurin
CID 44374350
Sorbitan Triisostearate
CID 171343
Glyceryl Diisostearate
CID 3034483
Polyglyceryl-2 Isostearate
CID 9910684
Sorbitan Diisostearate
CID 118856081
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
Dibutyloctyl Malate
CID 23501951
Dioctyldodecyl Malate
CID 71381020
Polyglyceryl-2 Isopalmitate
CID 139032931
Ethylhexyloxyglyceryl palmitate
CID 103853

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one (CID 25259001) is (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one is CCCCCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one?
The InChIKey is WUAZQZWJEFJAIL-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h18-19,22-23H,3-17H2,1-2H3/t18-,19-,21+/m0/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one?
(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one has a molecular weight of 356.55 g/mol, XLogP of 4.75, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-pentadecyloxolan-2-one is sourced from PubChem (CID 25259001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).