[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate

C22H42O6 — CID 165360471

IUPAC[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1CC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)28-16-18-14-17(15-23)20(25)22(27)21(18)26/h17-18,20-23,25-27H,2-16H2,1H3
InChIKeyRKHHHWDSSUVKBS-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.94
Rot. Bonds15

About [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate

[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate (PubChem CID 165360471) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate.

Molecular Properties

Compound Name[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate
PubChem CID165360471
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1CC(CO)C(O)C(O)C1O
InChIInChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)28-16-18-14-17(15-23)20(25)22(27)21(18)26/h17-18,20-23,25-27H,2-16H2,1H3
InChIKeyRKHHHWDSSUVKBS-UHFFFAOYSA-N
XLogP2.94
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate?
The IUPAC name of [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate (CID 165360471) is [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate.
What is the SMILES notation for [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate?
The canonical SMILES for [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1CC(CO)C(O)C(O)C1O.
What is the InChIKey of [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate?
The InChIKey is RKHHHWDSSUVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)28-16-18-14-17(15-23)20(25)22(27)21(18)26/h17-18,20-23,25-27H,2-16H2,1H3.
What are the key properties of [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate?
[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate has a molecular weight of 402.57 g/mol, XLogP of 2.94, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methyl tetradecanoate is sourced from PubChem (CID 165360471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).