[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate

C34H60O8 — CID 54230123

IUPAC[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@H](CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(36)40-28(27-35)32-33(31(38)34(39)42-32)41-30(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,32-33,35H,3-27H2,1-2H3/t28-,32+,33?/m0/s1
InChIKeyQIQRQBDMHBBHSB-FTBUIQQJSA-N
MW596.85 g/mol
LogP7.70
Rot. Bonds28

About [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate

[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate (PubChem CID 54230123) has the molecular formula C34H60O8 and a molecular weight of 596.85 g/mol. Its IUPAC name is [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
PubChem CID54230123
Molecular FormulaC34H60O8
Molecular Weight596.85 g/mol
Exact Mass596.43
IUPAC Name[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@H](CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(36)40-28(27-35)32-33(31(38)34(39)42-32)41-30(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,32-33,35H,3-27H2,1-2H3/t28-,32+,33?/m0/s1
InChIKeyQIQRQBDMHBBHSB-FTBUIQQJSA-N
XLogP7.70
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
CID 54516652
[(1S)-2-hydroxy-1-[(2R)-5-oxooxolan-2-yl]ethyl] tetradecanoate
CID 10522262
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
[(1S)-2-hydroxy-1-[(2S,4Z)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
CID 10525642
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54296398
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 146677340
[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 118358919
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
CID 70430892
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethenone
CID 87874939

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate?
The IUPAC name of [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate (CID 54230123) is [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate.
What is the SMILES notation for [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate?
The canonical SMILES for [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@H](CO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate?
The InChIKey is QIQRQBDMHBBHSB-FTBUIQQJSA-N. The full InChI is InChI=1S/C34H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(36)40-28(27-35)32-33(31(38)34(39)42-32)41-30(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,32-33,35H,3-27H2,1-2H3/t28-,32+,33?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate?
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate has a molecular weight of 596.85 g/mol, XLogP of 7.70, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate is sourced from PubChem (CID 54230123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).