[(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate

C22H38O7 — CID 3034676

IUPAC[(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23/h17,20,23-24,26H,2-16H2,1H3/t17-,20-/m0/s1
InChIKeyDLPACQFCRQUOOZ-PXNSSMCTSA-N
MW414.54 g/mol
LogP4.06
Rot. Bonds17

About [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate

[(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate (PubChem CID 3034676) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate
PubChem CID3034676
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23/h17,20,23-24,26H,2-16H2,1H3/t17-,20-/m0/s1
InChIKeyDLPACQFCRQUOOZ-PXNSSMCTSA-N
XLogP4.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate?
The IUPAC name of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate (CID 3034676) is [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate.
What is the SMILES notation for [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate?
The canonical SMILES for [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@H]1[C@@H](O)CO.
What is the InChIKey of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate?
The InChIKey is DLPACQFCRQUOOZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23/h17,20,23-24,26H,2-16H2,1H3/t17-,20-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate?
[(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate has a molecular weight of 414.54 g/mol, XLogP of 4.06, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate is sourced from PubChem (CID 3034676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).