(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol

C21H44O7 — CID 11729241

IUPAC(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCOC[C@H](O)COC[C@H](O)COC[C@H](O)CO
InChIInChI=1S/C21H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-26-15-20(24)16-28-18-21(25)17-27-14-19(23)13-22/h19-25H,2-18H2,1H3/t19-,20+,21-/m1/s1
InChIKeyNRRSDMQICBOMMG-QHAWAJNXSA-N
MW408.58 g/mol
LogP2.03
Rot. Bonds22

About (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol

(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol (PubChem CID 11729241) has the molecular formula C21H44O7 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
PubChem CID11729241
Molecular FormulaC21H44O7
Molecular Weight408.58 g/mol
Exact Mass408.31
IUPAC Name(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCOC[C@H](O)COC[C@H](O)COC[C@H](O)CO
InChIInChI=1S/C21H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-26-15-20(24)16-28-18-21(25)17-27-14-19(23)13-22/h19-25H,2-18H2,1H3/t19-,20+,21-/m1/s1
InChIKeyNRRSDMQICBOMMG-QHAWAJNXSA-N
XLogP2.03
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol (CID 11729241) is (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol is CCCCCCCCCCCCOC[C@H](O)COC[C@H](O)COC[C@H](O)CO.
What is the InChIKey of (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
The InChIKey is NRRSDMQICBOMMG-QHAWAJNXSA-N. The full InChI is InChI=1S/C21H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-26-15-20(24)16-28-18-21(25)17-27-14-19(23)13-22/h19-25H,2-18H2,1H3/t19-,20+,21-/m1/s1.
What are the key properties of (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol has a molecular weight of 408.58 g/mol, XLogP of 2.03, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol is sourced from PubChem (CID 11729241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).