[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate

C28H52O6 — CID 101041814

IUPAC[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@](CO)(COC(=O)CCCCC)O1
InChIInChI=1S/C28H52O6/c1-3-5-7-8-9-10-11-12-13-14-15-17-21-32-27(31)22-25-19-20-28(23-29,34-25)24-33-26(30)18-16-6-4-2/h25,29H,3-24H2,1-2H3/t25-,28-/m0/s1
InChIKeyGWROHGIFMNGLQC-LSYYVWMOSA-N
MW484.72 g/mol
LogP6.65
Rot. Bonds22

About [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate

[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate (PubChem CID 101041814) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
PubChem CID101041814
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@](CO)(COC(=O)CCCCC)O1
InChIInChI=1S/C28H52O6/c1-3-5-7-8-9-10-11-12-13-14-15-17-21-32-27(31)22-25-19-20-28(23-29,34-25)24-33-26(30)18-16-6-4-2/h25,29H,3-24H2,1-2H3/t25-,28-/m0/s1
InChIKeyGWROHGIFMNGLQC-LSYYVWMOSA-N
XLogP6.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate (CID 101041814) is [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate is CCCCCCCCCCCCCCOC(=O)C[C@@H]1CC[C@](CO)(COC(=O)CCCCC)O1.
What is the InChIKey of [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate?
The InChIKey is GWROHGIFMNGLQC-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H52O6/c1-3-5-7-8-9-10-11-12-13-14-15-17-21-32-27(31)22-25-19-20-28(23-29,34-25)24-33-26(30)18-16-6-4-2/h25,29H,3-24H2,1-2H3/t25-,28-/m0/s1.
What are the key properties of [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate?
[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate has a molecular weight of 484.72 g/mol, XLogP of 6.65, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 101041814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).