[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate

C20H34O7 — CID 54704296

IUPAC[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)26-14-15(21)19-17(23)18(24)20(25)27-19/h15,19,21,23-24H,2-14H2,1H3/t15-,19+/m0/s1
InChIKeyMSKSZMDNKAEBSG-HNAYVOBHSA-N
MW386.49 g/mol
LogP3.84
Rot. Bonds15

About [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate (PubChem CID 54704296) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate
PubChem CID54704296
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)26-14-15(21)19-17(23)18(24)20(25)27-19/h15,19,21,23-24H,2-14H2,1H3/t15-,19+/m0/s1
InChIKeyMSKSZMDNKAEBSG-HNAYVOBHSA-N
XLogP3.84
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.84
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-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate (CID 54704296) is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate?
The InChIKey is MSKSZMDNKAEBSG-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)26-14-15(21)19-17(23)18(24)20(25)27-19/h15,19,21,23-24H,2-14H2,1H3/t15-,19+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate?
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate has a molecular weight of 386.49 g/mol, XLogP of 3.84, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] tetradecanoate is sourced from PubChem (CID 54704296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).