[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate

C70H128O10 — CID 15801292

IUPAC[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C70H128O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(71)76-61-62(77-64(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-68(78-65(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69(70(75)80-67)79-66(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h62,67H,5-61H2,1-4H3/t62-,67+/m0/s1
InChIKeyVEWKDTRPCDYKTR-QLMRWRAFSA-N
MW1129.78 g/mol
LogP21.59
Rot. Bonds62

About [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate

[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate (PubChem CID 15801292) has the molecular formula C70H128O10 and a molecular weight of 1129.78 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate
PubChem CID15801292
Molecular FormulaC70H128O10
Molecular Weight1129.78 g/mol
Exact Mass1128.95
IUPAC Name[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C70H128O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(71)76-61-62(77-64(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-68(78-65(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69(70(75)80-67)79-66(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h62,67H,5-61H2,1-4H3/t62-,67+/m0/s1
InChIKeyVEWKDTRPCDYKTR-QLMRWRAFSA-N
XLogP21.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds62
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.78
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate with MolForge

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Related Compounds

Ascorbyl Palmitate
CID 54680660
6-O-palmitoylascorbic acid
CID 54676825
Ascorbyl Stearate
CID 54725318
Ascorbyl Dipalmitate
CID 54722209
Nikkol VC-IP
CID 10260680
Vitamin C monostearate
CID 54676866
L-Ascorbic acid, dihexadecanoate
CID 168814
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675971
Ascorbyl myristate
CID 54704296
6-O-Decanoyl-L-ascorbic acid
CID 54720211
Tetrakis(2-hexyldecyl) ascorbate
CID 76191235
Ascorbyl monostearate
CID 54693470

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate (CID 15801292) is [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
The InChIKey is VEWKDTRPCDYKTR-QLMRWRAFSA-N. The full InChI is InChI=1S/C70H128O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(71)76-61-62(77-64(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-68(78-65(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69(70(75)80-67)79-66(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h62,67H,5-61H2,1-4H3/t62-,67+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate has a molecular weight of 1129.78 g/mol, XLogP of 21.59, 62 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate is sourced from PubChem (CID 15801292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).