[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate

C19H36O7 — CID 54432353

IUPAC[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H36O7/c1-3-4-5-6-7-8-9-10-11-14(2)19(25)26-16(13-21)18(24)17(23)15(22)12-20/h13-18,20,22-24H,3-12H2,1-2H3/t14?,15-,16+,17-,18-/m1/s1
InChIKeyWIISGWHZNLSITQ-PYWTVGQWSA-N
MW376.49 g/mol
LogP1.34
Rot. Bonds16

About [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate (PubChem CID 54432353) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate
PubChem CID54432353
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H36O7/c1-3-4-5-6-7-8-9-10-11-14(2)19(25)26-16(13-21)18(24)17(23)15(22)12-20/h13-18,20,22-24H,3-12H2,1-2H3/t14?,15-,16+,17-,18-/m1/s1
InChIKeyWIISGWHZNLSITQ-PYWTVGQWSA-N
XLogP1.34
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate 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

2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate
CID 44152234
(-)-Erythronolide B
CID 441113
6-O-Palmitoyl-L-ascorbate
CID 44588046
2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate
CID 44286211
6-Deoxy-8,17-dihydroxyerythronolide B
CID 139588485
Kribelloside B
CID 139589420
Kribelloside D
CID 139589422
Scleroketide B
CID 170990578
Erythronolide A
CID 3082261
Erythronolide A, 12-deoxy-
CID 102956
9-Octadecenoic acid, 12-hydroxy-, (R-(Z))-, ester with 1,2,3-propanetriol
CID 3085145

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate (CID 54432353) is [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate is CCCCCCCCCCC(C)C(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate?
The InChIKey is WIISGWHZNLSITQ-PYWTVGQWSA-N. The full InChI is InChI=1S/C19H36O7/c1-3-4-5-6-7-8-9-10-11-14(2)19(25)26-16(13-21)18(24)17(23)15(22)12-20/h13-18,20,22-24H,3-12H2,1-2H3/t14?,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate?
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate has a molecular weight of 376.49 g/mol, XLogP of 1.34, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-methyldodecanoate is sourced from PubChem (CID 54432353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).