[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate

C27H48O9 — CID 58711194

IUPAC[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
SMILESCCCCCCCC(=O)OC1OC(OC(=O)CCCCCCC)OC(OC(=O)CCCCCCC)O1
InChIInChI=1S/C27H48O9/c1-4-7-10-13-16-19-22(28)31-25-34-26(32-23(29)20-17-14-11-8-5-2)36-27(35-25)33-24(30)21-18-15-12-9-6-3/h25-27H,4-21H2,1-3H3
InChIKeyXFCBIVCIXLGYSQ-UHFFFAOYSA-N
MW516.67 g/mol
LogP6.61
Rot. Bonds21

About [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate

[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate (PubChem CID 58711194) has the molecular formula C27H48O9 and a molecular weight of 516.67 g/mol. Its IUPAC name is [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate.

Molecular Properties

Compound Name[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
PubChem CID58711194
Molecular FormulaC27H48O9
Molecular Weight516.67 g/mol
Exact Mass516.33
IUPAC Name[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
SMILESCCCCCCCC(=O)OC1OC(OC(=O)CCCCCCC)OC(OC(=O)CCCCCCC)O1
InChIInChI=1S/C27H48O9/c1-4-7-10-13-16-19-22(28)31-25-34-26(32-23(29)20-17-14-11-8-5-2)36-27(35-25)33-24(30)21-18-15-12-9-6-3/h25-27H,4-21H2,1-3H3
InChIKeyXFCBIVCIXLGYSQ-UHFFFAOYSA-N
XLogP6.61
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
cyclopropyl decanoate
CID 154321154
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
sodium;bromo octanoate;hydride
CID 174796698
cyclobutyl pentadecanoate
CID 46229794
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
heptadecanoyl heptadecaneperoxoate
CID 53438513
ditetradecanoyl hexanedioate
CID 175560209

Frequently Asked Questions

What is the IUPAC name of [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate?
The IUPAC name of [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate (CID 58711194) is [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate.
What is the SMILES notation for [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate?
The canonical SMILES for [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate is CCCCCCCC(=O)OC1OC(OC(=O)CCCCCCC)OC(OC(=O)CCCCCCC)O1.
What is the InChIKey of [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate?
The InChIKey is XFCBIVCIXLGYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O9/c1-4-7-10-13-16-19-22(28)31-25-34-26(32-23(29)20-17-14-11-8-5-2)36-27(35-25)33-24(30)21-18-15-12-9-6-3/h25-27H,4-21H2,1-3H3.
What are the key properties of [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate?
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate has a molecular weight of 516.67 g/mol, XLogP of 6.61, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate is sourced from PubChem (CID 58711194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).