prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate

C18H30O7Si — CID 71545558

IUPACprop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OC
InChIInChI=1S/C18H30O7Si/c1-8-9-23-16(20)15-12(10-14(19)22-5)13(11-24-17(15)21)25-26(6,7)18(2,3)4/h8,12-13,15H,1,9-11H2,2-7H3/t12-,13+,15?/m0/s1
InChIKeyOLOFJPQKPWIWRK-IKCIUXDWSA-N
MW386.52 g/mol
LogP2.46
Rot. Bonds7

About prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate

prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate (PubChem CID 71545558) has the molecular formula C18H30O7Si and a molecular weight of 386.52 g/mol. Its IUPAC name is prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate
PubChem CID71545558
Molecular FormulaC18H30O7Si
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Nameprop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OC
InChIInChI=1S/C18H30O7Si/c1-8-9-23-16(20)15-12(10-14(19)22-5)13(11-24-17(15)21)25-26(6,7)18(2,3)4/h8,12-13,15H,1,9-11H2,2-7H3/t12-,13+,15?/m0/s1
InChIKeyOLOFJPQKPWIWRK-IKCIUXDWSA-N
XLogP2.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658
methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidine-2-carboxylate
CID 138966247
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
CID 71605773
methyl 2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 23252616
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexylidene]acetate
CID 11409489
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formyl-2-oxopiperazin-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 57297064
methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
CID 102427023
methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
CID 89361169
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 102367454

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate?
The IUPAC name of prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate (CID 71545558) is prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate is C=CCOC(=O)C1C(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OC.
What is the InChIKey of prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate?
The InChIKey is OLOFJPQKPWIWRK-IKCIUXDWSA-N. The full InChI is InChI=1S/C18H30O7Si/c1-8-9-23-16(20)15-12(10-14(19)22-5)13(11-24-17(15)21)25-26(6,7)18(2,3)4/h8,12-13,15H,1,9-11H2,2-7H3/t12-,13+,15?/m0/s1.
What are the key properties of prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate?
prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate is sourced from PubChem (CID 71545558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).