(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid

C22H29FO6 — CID 156014607

IUPAC(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid
SMILESC1[C@H](OC(=O)C1(C(=O)O)F)COC(=O)CCCCCCCCCC2=CC=CC=C2
InChIInChI=1S/C22H29FO6/c23-22(20(25)26)15-18(29-21(22)27)16-28-19(24)14-10-5-3-1-2-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13,18H,1-5,7,10-11,14-16H2,(H,25,26)/t18-,22?/m0/s1
InChIKeyDMWNYPUSCCFIQD-HXBUSHRASA-N
MW408.50 g/mol
LogP6.20
Rot. Bonds14

About (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid

(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid (PubChem CID 156014607) has the molecular formula C22H29FO6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid
PubChem CID156014607
Molecular FormulaC22H29FO6
Molecular Weight408.50 g/mol
Exact Mass408.19
IUPAC Name(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid
SMILESC1[C@H](OC(=O)C1(C(=O)O)F)COC(=O)CCCCCCCCCC2=CC=CC=C2
InChIInChI=1S/C22H29FO6/c23-22(20(25)26)15-18(29-21(22)27)16-28-19(24)14-10-5-3-1-2-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13,18H,1-5,7,10-11,14-16H2,(H,25,26)/t18-,22?/m0/s1
InChIKeyDMWNYPUSCCFIQD-HXBUSHRASA-N
XLogP6.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity545

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid?
The IUPAC name of (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid (CID 156014607) is (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid.
What is the SMILES notation for (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid?
The canonical SMILES for (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid is C1[C@H](OC(=O)C1(C(=O)O)F)COC(=O)CCCCCCCCCC2=CC=CC=C2.
What is the InChIKey of (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid?
The InChIKey is DMWNYPUSCCFIQD-HXBUSHRASA-N. The full InChI is InChI=1S/C22H29FO6/c23-22(20(25)26)15-18(29-21(22)27)16-28-19(24)14-10-5-3-1-2-4-7-11-17-12-8-6-9-13-17/h6,8-9,12-13,18H,1-5,7,10-11,14-16H2,(H,25,26)/t18-,22?/m0/s1.
What are the key properties of (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid?
(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 156014607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).