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

C22H38O5 — CID 10667620

IUPACmethyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CCCCCCCCCCCCCC(C)=O)OC(=O)[C@H]1C
InChIInChI=1S/C22H38O5/c1-17(23)15-13-11-9-7-5-4-6-8-10-12-14-16-19-20(22(25)26-3)18(2)21(24)27-19/h18-20H,4-16H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyNAZDALCGSUYENB-UFYCRDLUSA-N
MW382.54 g/mol
LogP5.00
Rot. Bonds15

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

methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate (PubChem CID 10667620) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate
PubChem CID10667620
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namemethyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CCCCCCCCCCCCCC(C)=O)OC(=O)[C@H]1C
InChIInChI=1S/C22H38O5/c1-17(23)15-13-11-9-7-5-4-6-8-10-12-14-16-19-20(22(25)26-3)18(2)21(24)27-19/h18-20H,4-16H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyNAZDALCGSUYENB-UFYCRDLUSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712
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
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
Nephromopsinsaure
CID 12313288
(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)tetrahydrofuran-3-carboxylic acid
CID 10619050

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate (CID 10667620) is methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate is COC(=O)[C@@H]1[C@H](CCCCCCCCCCCCCC(C)=O)OC(=O)[C@H]1C.
What is the InChIKey of methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate?
The InChIKey is NAZDALCGSUYENB-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H38O5/c1-17(23)15-13-11-9-7-5-4-6-8-10-12-14-16-19-20(22(25)26-3)18(2)21(24)27-19/h18-20H,4-16H2,1-3H3/t18-,19-,20-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate?
methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate has a molecular weight of 382.54 g/mol, XLogP of 5.00, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylate is sourced from PubChem (CID 10667620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).