[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate

C21H36O7 — CID 70430892

IUPAC[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
SMILESC=CC(=O)O[C@H]1[C@@H]([C@@H](CO)OC(=O)CCCCCCCCCCC)OC[C@@H]1O
InChIInChI=1S/C21H36O7/c1-3-5-6-7-8-9-10-11-12-13-19(25)27-17(14-22)21-20(16(23)15-26-21)28-18(24)4-2/h4,16-17,20-23H,2-3,5-15H2,1H3/t16-,17+,20+,21+/m0/s1
InChIKeyPCFFYRDEWGKPBT-XWDORNJCSA-N
MW400.51 g/mol
LogP2.67
Rot. Bonds15

About [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate

[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate (PubChem CID 70430892) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
PubChem CID70430892
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
SMILESC=CC(=O)O[C@H]1[C@@H]([C@@H](CO)OC(=O)CCCCCCCCCCC)OC[C@@H]1O
InChIInChI=1S/C21H36O7/c1-3-5-6-7-8-9-10-11-12-13-19(25)27-17(14-22)21-20(16(23)15-26-21)28-18(24)4-2/h4,16-17,20-23H,2-3,5-15H2,1H3/t16-,17+,20+,21+/m0/s1
InChIKeyPCFFYRDEWGKPBT-XWDORNJCSA-N
XLogP2.67
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate with MolForge

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Related Compounds

[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
CID 91168604
[(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] octadecanoate;2-methyloxirane
CID 22880258
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
CID 87500637
[(1R)-1-[(2R,3R,4S)-3-(2,3-dihydroxypropoxy)-4-octanoyloxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54296398
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol
CID 67708398
[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 176795432
[(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
[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate?
The IUPAC name of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate (CID 70430892) is [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate.
What is the SMILES notation for [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate?
The canonical SMILES for [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate is C=CC(=O)O[C@H]1[C@@H]([C@@H](CO)OC(=O)CCCCCCCCCCC)OC[C@@H]1O.
What is the InChIKey of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate?
The InChIKey is PCFFYRDEWGKPBT-XWDORNJCSA-N. The full InChI is InChI=1S/C21H36O7/c1-3-5-6-7-8-9-10-11-12-13-19(25)27-17(14-22)21-20(16(23)15-26-21)28-18(24)4-2/h4,16-17,20-23H,2-3,5-15H2,1H3/t16-,17+,20+,21+/m0/s1.
What are the key properties of [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate?
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate has a molecular weight of 400.51 g/mol, XLogP of 2.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate is sourced from PubChem (CID 70430892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).