(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid

C21H36O5 — CID 10619050

IUPAC(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
SMILESCC(=O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17-,18-,19-/m0/s1
InChIKeySPGPUDJMXMJNCU-FHWLQOOXSA-N
MW368.51 g/mol
LogP4.91
Rot. Bonds15

About (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid

(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid (PubChem CID 10619050) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
PubChem CID10619050
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
SMILESCC(=O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17-,18-,19-/m0/s1
InChIKeySPGPUDJMXMJNCU-FHWLQOOXSA-N
XLogP4.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid (CID 10619050) is (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid is CC(=O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The InChIKey is SPGPUDJMXMJNCU-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid has a molecular weight of 368.51 g/mol, XLogP of 4.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 10619050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).