methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C19H32O6Si — CID 10022925

IUPACmethyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H](OC1=O)[C@H](CCCCO)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O6Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15,20H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1
InChIKeyFXSZCNIIPNYLJA-YGTYGHESSA-N
MW384.55 g/mol
LogP2.81
Rot. Bonds7

About methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 10022925) has the molecular formula C19H32O6Si and a molecular weight of 384.55 g/mol. Its IUPAC name is methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID10022925
Molecular FormulaC19H32O6Si
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Namemethyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H](OC1=O)[C@H](CCCCO)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O6Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15,20H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1
InChIKeyFXSZCNIIPNYLJA-YGTYGHESSA-N
XLogP2.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
(1R,3S,5S,7S,9S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(Z)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 16758548
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 15222200
(1R,3S,5S,7S,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 9548041
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
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ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 102401623
(4S,6S)-6-((4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis((triethylsilyl)oxy)pentadeca-6,10,14-trien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 102497066

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 10022925) is methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is COC(=O)[C@@]12C=C[C@@H](OC1=O)[C@H](CCCCO)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is FXSZCNIIPNYLJA-YGTYGHESSA-N. The full InChI is InChI=1S/C19H32O6Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15,20H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1.
What are the key properties of methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 384.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-7-(4-hydroxybutyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 10022925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).