[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate

C21H34O7 — CID 19885931

IUPAC[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C21H34O7/c1-3-4-5-6-7-8-9-10-11-12-13-19(23)26-15-18(27-16(2)22)17-14-20(24)28-21(17)25/h14,18,21,25H,3-13,15H2,1-2H3
InChIKeyKSJIQZNSBAJGOB-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.57
Rot. Bonds15

About [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate

[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate (PubChem CID 19885931) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate.

Molecular Properties

Compound Name[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
PubChem CID19885931
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C21H34O7/c1-3-4-5-6-7-8-9-10-11-12-13-19(23)26-15-18(27-16(2)22)17-14-20(24)28-21(17)25/h14,18,21,25H,3-13,15H2,1-2H3
InChIKeyKSJIQZNSBAJGOB-UHFFFAOYSA-N
XLogP3.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate with MolForge

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Related Compounds

methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
CID 70364711
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
(2-acetyloxy-3-sulfanylpropyl) octadecanoate
CID 10982623
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
2-acetyloxypropyl hexanoate
CID 130305079
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
CID 15723414
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
CID 67781513
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate?
The IUPAC name of [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate (CID 19885931) is [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate.
What is the SMILES notation for [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate?
The canonical SMILES for [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate is CCCCCCCCCCCCC(=O)OCC(OC(C)=O)C1=CC(=O)OC1O.
What is the InChIKey of [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate?
The InChIKey is KSJIQZNSBAJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O7/c1-3-4-5-6-7-8-9-10-11-12-13-19(23)26-15-18(27-16(2)22)17-14-20(24)28-21(17)25/h14,18,21,25H,3-13,15H2,1-2H3.
What are the key properties of [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate?
[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate has a molecular weight of 398.50 g/mol, XLogP of 3.57, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate is sourced from PubChem (CID 19885931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).