[(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate

C22H40O7 — CID 44588046

IUPAC[(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(O)C1O
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19-21,23,25-26H,2-16H2,1H3/t17-,19?,20?,21-/m0/s1
InChIKeyRZHDANBNAJJPJC-RLHVNXBHSA-N
MW416.56 g/mol
LogP3.02
Rot. Bonds17

About [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate

[(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate (PubChem CID 44588046) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate
PubChem CID44588046
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name[(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(O)C1O
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19-21,23,25-26H,2-16H2,1H3/t17-,19?,20?,21-/m0/s1
InChIKeyRZHDANBNAJJPJC-RLHVNXBHSA-N
XLogP3.02
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.02
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-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate (CID 44588046) is [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(O)C1O.
What is the InChIKey of [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate?
The InChIKey is RZHDANBNAJJPJC-RLHVNXBHSA-N. The full InChI is InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19-21,23,25-26H,2-16H2,1H3/t17-,19?,20?,21-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate?
[(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate has a molecular weight of 416.56 g/mol, XLogP of 3.02, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 44588046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).