methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate

C27H52O6Si — CID 11409447

IUPACmethyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate
SMILESC=C[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@]1(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C27H52O6Si/c1-10-12-13-14-15-16-17-18-19-20-21-27(24(28)31-7)26(29,11-2)22(23(30-6)32-27)33-34(8,9)25(3,4)5/h11,22-23,29H,2,10,12-21H2,1,3-9H3/t22-,23+,26-,27+/m1/s1
InChIKeyZGKLEKAWWMUCSJ-GJHDXROTSA-N
MW500.79 g/mol
LogP6.52
Rot. Bonds16

About methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate

methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate (PubChem CID 11409447) has the molecular formula C27H52O6Si and a molecular weight of 500.79 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate
PubChem CID11409447
Molecular FormulaC27H52O6Si
Molecular Weight500.79 g/mol
Exact Mass500.35
IUPAC Namemethyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate
SMILESC=C[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@]1(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C27H52O6Si/c1-10-12-13-14-15-16-17-18-19-20-21-27(24(28)31-7)26(29,11-2)22(23(30-6)32-27)33-34(8,9)25(3,4)5/h11,22-23,29H,2,10,12-21H2,1,3-9H3/t22-,23+,26-,27+/m1/s1
InChIKeyZGKLEKAWWMUCSJ-GJHDXROTSA-N
XLogP6.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-ethenyl-3-hydroxyoxolane-2-carboxylate
CID 135020851
(2S,3S,4S,5R,8S)-8-decyl-4-ethenyl-3,4-dihydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
CID 11057729
methyl (2R,3S,4S,5S)-2-dodecyl-3-ethenyl-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 11269192
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-hydroxy-5-methoxy-4-triethylsilyloxyoxolane-2-carboxylate
CID 11454329
methyl (2S)-2-[(3aR,6aS)-6a-[(1S,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxyhex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978959
methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2R,3S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxyhex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978960

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate (CID 11409447) is methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate is C=C[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@]1(CCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate?
The InChIKey is ZGKLEKAWWMUCSJ-GJHDXROTSA-N. The full InChI is InChI=1S/C27H52O6Si/c1-10-12-13-14-15-16-17-18-19-20-21-27(24(28)31-7)26(29,11-2)22(23(30-6)32-27)33-34(8,9)25(3,4)5/h11,22-23,29H,2,10,12-21H2,1,3-9H3/t22-,23+,26-,27+/m1/s1.
What are the key properties of methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate?
methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate has a molecular weight of 500.79 g/mol, XLogP of 6.52, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate is sourced from PubChem (CID 11409447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).