methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate

C21H38O6 — CID 11269192

IUPACmethyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
SMILESC=C[C@]1(O)[C@H](O)[C@@H](OC)O[C@@]1(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C21H38O6/c1-5-7-8-9-10-11-12-13-14-15-16-21(19(23)26-4)20(24,6-2)17(22)18(25-3)27-21/h6,17-18,22,24H,2,5,7-16H2,1,3-4H3/t17-,18+,20+,21+/m1/s1
InChIKeyZGICMUKFBFGKFY-ZFMNYDKASA-N
MW386.53 g/mol
LogP3.49
Rot. Bonds14

About methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate

methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate (PubChem CID 11269192) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
PubChem CID11269192
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Namemethyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
SMILESC=C[C@]1(O)[C@H](O)[C@@H](OC)O[C@@]1(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C21H38O6/c1-5-7-8-9-10-11-12-13-14-15-16-21(19(23)26-4)20(24,6-2)17(22)18(25-3)27-21/h6,17-18,22,24H,2,5,7-16H2,1,3-4H3/t17-,18+,20+,21+/m1/s1
InChIKeyZGICMUKFBFGKFY-ZFMNYDKASA-N
XLogP3.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-4-ethenyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethoxy)-4-hydroxy-5-pentyloxolan-2-one
CID 162538193
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
(2E,5R)-2-[1-[(1R,2R)-1-carboxy-3-carboxyoxy-1,3-dihydroxypropan-2-yl]oxyethylidene]-5-[2-[(3R)-2-[(2S)-3-carboxy-1,2,3-trihydroxypropyl]-2,3-dihydrofuran-3-yl]propan-2-yloxy]-6-hydroxy-1,3-dioxane-4-carboxylic acid
CID 173684825
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10567248
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169
(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10969984
(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
CID 11057729
dimethyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2,3-dicarboxylate
CID 11212259
methyl (2R,3R,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 11315181
methyl (2R,3S,4S,5S)-2-dodecyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 11360401
methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate
CID 11409447

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate (CID 11269192) is methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate is C=C[C@]1(O)[C@H](O)[C@@H](OC)O[C@@]1(CCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
The InChIKey is ZGICMUKFBFGKFY-ZFMNYDKASA-N. The full InChI is InChI=1S/C21H38O6/c1-5-7-8-9-10-11-12-13-14-15-16-21(19(23)26-4)20(24,6-2)17(22)18(25-3)27-21/h6,17-18,22,24H,2,5,7-16H2,1,3-4H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate?
methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate has a molecular weight of 386.53 g/mol, XLogP of 3.49, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate is sourced from PubChem (CID 11269192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).