(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid

C23H38O6 — CID 101219670

IUPAC(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCCCCOC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C23H38O6/c1-18-21(22(25)26)20(29-23(18)27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-19(2)24/h20-21H,1,3-17H2,2H3,(H,25,26)/t20-,21+/m1/s1
InChIKeyLQMFUZJZXHFRKV-RTWAWAEBSA-N
MW410.55 g/mol
LogP5.19
Rot. Bonds17

About (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid

(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 101219670) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID101219670
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCCCCOC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C23H38O6/c1-18-21(22(25)26)20(29-23(18)27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-19(2)24/h20-21H,1,3-17H2,2H3,(H,25,26)/t20-,21+/m1/s1
InChIKeyLQMFUZJZXHFRKV-RTWAWAEBSA-N
XLogP5.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 101219670) is (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid is C=C1C(=O)O[C@H](CCCCCCCCCCCCCCCOC(C)=O)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is LQMFUZJZXHFRKV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H38O6/c1-18-21(22(25)26)20(29-23(18)27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-28-19(2)24/h20-21H,1,3-17H2,2H3,(H,25,26)/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 410.55 g/mol, XLogP of 5.19, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(15-acetyloxypentadecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 101219670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).