[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate

C14H26O7 — CID 146330188

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-11(16)20-8-10-12(17)13(18)14(19,9-15)21-10/h10,12-13,15,17-19H,2-9H2,1H3/t10-,12-,13+,14-/m1/s1
InChIKeyUJGLCJCSHGMKFA-RUZUBIRVSA-N
MW306.36 g/mol
LogP-0.31
Rot. Bonds9

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate (PubChem CID 146330188) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate
PubChem CID146330188
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-11(16)20-8-10-12(17)13(18)14(19,9-15)21-10/h10,12-13,15,17-19H,2-9H2,1H3/t10-,12-,13+,14-/m1/s1
InChIKeyUJGLCJCSHGMKFA-RUZUBIRVSA-N
XLogP-0.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate (CID 146330188) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate?
The InChIKey is UJGLCJCSHGMKFA-RUZUBIRVSA-N. The full InChI is InChI=1S/C14H26O7/c1-2-3-4-5-6-7-11(16)20-8-10-12(17)13(18)14(19,9-15)21-10/h10,12-13,15,17-19H,2-9H2,1H3/t10-,12-,13+,14-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate has a molecular weight of 306.36 g/mol, XLogP of -0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl octanoate is sourced from PubChem (CID 146330188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).