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

C21H36O5 — CID 11025017

IUPAC(2S,3R,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-GBESFXJTSA-N
MW368.51 g/mol
LogP4.91
Rot. Bonds15

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

(2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid (PubChem CID 11025017) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
PubChem CID11025017
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(2S,3R,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-GBESFXJTSA-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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Related Compounds

Virginiamycin butanolide C
CID 131000
2-Carboxy-4-dodecanolide
CID 85931447
(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
CID 155566481
trans-2-(6-Methylheptanol-1-YL)3-hydroxymethyl-4butanolide
CID 134812
(3R,4R)-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(hydroxymethyl)oxolan-2-one
CID 101685673
Bourgeanic acid
CID 10905154
A-Factor
CID 119102
virginiamycin butanolide A
CID 131003
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105
Nephromopsinic acid (-)
CID 10019295
Feigrisolide C
CID 10668706

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid (CID 11025017) is (2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R,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,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The InChIKey is SPGPUDJMXMJNCU-GBESFXJTSA-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,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
(2S,3R,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,3R,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 11025017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).