[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate

C21H42O8 — CID 125121619

IUPAC[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CO)OC[C@H](CO)OC(CO)CO
InChIInChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-10-11-21(26)28-16-19(14-24)27-17-20(15-25)29-18(12-22)13-23/h18-20,22-25H,2-17H2,1H3/t19-,20+/m1/s1
InChIKeyPVPULAXNWFILAK-UXHICEINSA-N
MW422.56 g/mol
LogP1.56
Rot. Bonds21

About [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate

[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate (PubChem CID 125121619) has the molecular formula C21H42O8 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate
PubChem CID125121619
Molecular FormulaC21H42O8
Molecular Weight422.56 g/mol
Exact Mass422.29
IUPAC Name[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CO)OC[C@H](CO)OC(CO)CO
InChIInChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-10-11-21(26)28-16-19(14-24)27-17-20(15-25)29-18(12-22)13-23/h18-20,22-25H,2-17H2,1H3/t19-,20+/m1/s1
InChIKeyPVPULAXNWFILAK-UXHICEINSA-N
XLogP1.56
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate 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-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate
CID 57207458
(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate
CID 138162419
[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
CID 172877884
[(2S)-3-hydroxy-2-octanoyloxypropyl] nonadecanoate
CID 131802584
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate?
The IUPAC name of [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate (CID 125121619) is [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate?
The canonical SMILES for [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](CO)OC[C@H](CO)OC(CO)CO.
What is the InChIKey of [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate?
The InChIKey is PVPULAXNWFILAK-UXHICEINSA-N. The full InChI is InChI=1S/C21H42O8/c1-2-3-4-5-6-7-8-9-10-11-21(26)28-16-19(14-24)27-17-20(15-25)29-18(12-22)13-23/h18-20,22-25H,2-17H2,1H3/t19-,20+/m1/s1.
What are the key properties of [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate?
[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate has a molecular weight of 422.56 g/mol, XLogP of 1.56, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate is sourced from PubChem (CID 125121619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).