[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol

C20H40O9 — CID 87500637

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
SMILESCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.OCCOO
InChIInChI=1S/C18H34O6.C2H6O3/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18;3-1-2-5-4/h14-15,17-20,22H,2-13H2,1H3;3-4H,1-2H2/t14-,15+,17+,18+;/m0./s1
InChIKeyRSJYPQYSKSDYAS-YHCMQLGNSA-N
MW424.53 g/mol
LogP1.40
Rot. Bonds15

About [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol (PubChem CID 87500637) has the molecular formula C20H40O9 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
PubChem CID87500637
Molecular FormulaC20H40O9
Molecular Weight424.53 g/mol
Exact Mass424.27
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
SMILESCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.OCCOO
InChIInChI=1S/C18H34O6.C2H6O3/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18;3-1-2-5-4/h14-15,17-20,22H,2-13H2,1H3;3-4H,1-2H2/t14-,15+,17+,18+;/m0./s1
InChIKeyRSJYPQYSKSDYAS-YHCMQLGNSA-N
XLogP1.40
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethenone
CID 87874939
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol
CID 67708398
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 176795432
[(1R)-1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 25096625
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
CID 91168604
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
CID 70430892
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
CID 66872055
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87834280

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol (CID 87500637) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol is CCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.OCCOO.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol?
The InChIKey is RSJYPQYSKSDYAS-YHCMQLGNSA-N. The full InChI is InChI=1S/C18H34O6.C2H6O3/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18;3-1-2-5-4/h14-15,17-20,22H,2-13H2,1H3;3-4H,1-2H2/t14-,15+,17+,18+;/m0./s1.
What are the key properties of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol has a molecular weight of 424.53 g/mol, XLogP of 1.40, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol is sourced from PubChem (CID 87500637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).