[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate

C21H40O7 — CID 155928861

IUPAC[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)C(O)[C@@H](O)COC(=O)CCCCCCC
InChIInChI=1S/C21H40O7/c1-3-5-7-9-11-13-19(24)27-15-17(22)21(26)18(23)16-28-20(25)14-12-10-8-6-4-2/h17-18,21-23,26H,3-16H2,1-2H3/t17-,18+,21?
InChIKeyPHQMXXUBTXHGFP-HTZLVSCSSA-N
MW404.54 g/mol
LogP2.88
Rot. Bonds18

About [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate

[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate (PubChem CID 155928861) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate.

Molecular Properties

Compound Name[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
PubChem CID155928861
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)C(O)[C@@H](O)COC(=O)CCCCCCC
InChIInChI=1S/C21H40O7/c1-3-5-7-9-11-13-19(24)27-15-17(22)21(26)18(23)16-28-20(25)14-12-10-8-6-4-2/h17-18,21-23,26H,3-16H2,1-2H3/t17-,18+,21?
InChIKeyPHQMXXUBTXHGFP-HTZLVSCSSA-N
XLogP2.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate?
The IUPAC name of [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate (CID 155928861) is [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate.
What is the SMILES notation for [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate?
The canonical SMILES for [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate is CCCCCCCC(=O)OC[C@@H](O)C(O)[C@@H](O)COC(=O)CCCCCCC.
What is the InChIKey of [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate?
The InChIKey is PHQMXXUBTXHGFP-HTZLVSCSSA-N. The full InChI is InChI=1S/C21H40O7/c1-3-5-7-9-11-13-19(24)27-15-17(22)21(26)18(23)16-28-20(25)14-12-10-8-6-4-2/h17-18,21-23,26H,3-16H2,1-2H3/t17-,18+,21?.
What are the key properties of [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate?
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate has a molecular weight of 404.54 g/mol, XLogP of 2.88, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate is sourced from PubChem (CID 155928861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).