[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate

C30H56O8 — CID 54500503

IUPAC[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
SMILESCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(CC(O)CO)OC(=O)CCCCCCC
InChIInChI=1S/C30H56O8/c1-4-7-10-13-16-19-28(33)36-24-27(38-30(35)21-18-15-12-9-6-3)26(22-25(32)23-31)37-29(34)20-17-14-11-8-5-2/h25-27,31-32H,4-24H2,1-3H3
InChIKeyYCBUGAADQHJAPT-UHFFFAOYSA-N
MW544.77 g/mol
LogP6.18
Rot. Bonds26

About [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate

[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate (PubChem CID 54500503) has the molecular formula C30H56O8 and a molecular weight of 544.77 g/mol. Its IUPAC name is [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate.

Molecular Properties

Compound Name[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
PubChem CID54500503
Molecular FormulaC30H56O8
Molecular Weight544.77 g/mol
Exact Mass544.40
IUPAC Name[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
SMILESCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(CC(O)CO)OC(=O)CCCCCCC
InChIInChI=1S/C30H56O8/c1-4-7-10-13-16-19-28(33)36-24-27(38-30(35)21-18-15-12-9-6-3)26(22-25(32)23-31)37-29(34)20-17-14-11-8-5-2/h25-27,31-32H,4-24H2,1-3H3
InChIKeyYCBUGAADQHJAPT-UHFFFAOYSA-N
XLogP6.18
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.18
H-Bond Donors ≤ 52
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'}

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Related Compounds

2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
CID 90723912
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
(3-hexanoyloxy-2,5-dihydroxynonadecyl) hexanoate
CID 141030680
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
CID 174957733

Frequently Asked Questions

What is the IUPAC name of [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate?
The IUPAC name of [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate (CID 54500503) is [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate.
What is the SMILES notation for [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate?
The canonical SMILES for [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate is CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(CC(O)CO)OC(=O)CCCCCCC.
What is the InChIKey of [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate?
The InChIKey is YCBUGAADQHJAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O8/c1-4-7-10-13-16-19-28(33)36-24-27(38-30(35)21-18-15-12-9-6-3)26(22-25(32)23-31)37-29(34)20-17-14-11-8-5-2/h25-27,31-32H,4-24H2,1-3H3.
What are the key properties of [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate?
[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate has a molecular weight of 544.77 g/mol, XLogP of 6.18, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate is sourced from PubChem (CID 54500503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).