[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate

C21H40O5 — CID 127049263

IUPAC[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate
SMILESCCCCCCCCOC(=O)C[C@@H](OC(=O)CCCCCCC)[C@@H](C)O
InChIInChI=1S/C21H40O5/c1-4-6-8-10-12-14-16-25-21(24)17-19(18(3)22)26-20(23)15-13-11-9-7-5-2/h18-19,22H,4-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyWWHAJVOHYYSCSI-RTBURBONSA-N
MW372.55 g/mol
LogP4.93
Rot. Bonds17

About [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate

[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate (PubChem CID 127049263) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate
PubChem CID127049263
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate
SMILESCCCCCCCCOC(=O)C[C@@H](OC(=O)CCCCCCC)[C@@H](C)O
InChIInChI=1S/C21H40O5/c1-4-6-8-10-12-14-16-25-21(24)17-19(18(3)22)26-20(23)15-13-11-9-7-5-2/h18-19,22H,4-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyWWHAJVOHYYSCSI-RTBURBONSA-N
XLogP4.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate?
The IUPAC name of [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate (CID 127049263) is [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate.
What is the SMILES notation for [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate?
The canonical SMILES for [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate is CCCCCCCCOC(=O)C[C@@H](OC(=O)CCCCCCC)[C@@H](C)O.
What is the InChIKey of [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate?
The InChIKey is WWHAJVOHYYSCSI-RTBURBONSA-N. The full InChI is InChI=1S/C21H40O5/c1-4-6-8-10-12-14-16-25-21(24)17-19(18(3)22)26-20(23)15-13-11-9-7-5-2/h18-19,22H,4-17H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate?
[(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate has a molecular weight of 372.55 g/mol, XLogP of 4.93, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-1-octoxy-1-oxopentan-3-yl] octanoate is sourced from PubChem (CID 127049263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).