ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate

C26H50O5Si2 — CID 102220999

IUPACethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate
SMILESCCOC(=O)C(C(=O)[C@H](CC)CO[Si](CC)(CC)CC)[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C26H50O5Si2/c1-11-20(19-30-33(13-3,14-4)15-5)24(27)23(25(28)29-12-2)21-16-17-22(18-21)31-32(9,10)26(6,7)8/h16-17,20-23H,11-15,18-19H2,1-10H3/t20-,21+,22-,23?/m1/s1
InChIKeyUSAROWKWKZRZJC-VNYJYPEVSA-N
MW498.85 g/mol
LogP6.75
Rot. Bonds14

About ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate

ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate (PubChem CID 102220999) has the molecular formula C26H50O5Si2 and a molecular weight of 498.85 g/mol. Its IUPAC name is ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate.

Molecular Properties

Compound Nameethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate
PubChem CID102220999
Molecular FormulaC26H50O5Si2
Molecular Weight498.85 g/mol
Exact Mass498.32
IUPAC Nameethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate
SMILESCCOC(=O)C(C(=O)[C@H](CC)CO[Si](CC)(CC)CC)[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C26H50O5Si2/c1-11-20(19-30-33(13-3,14-4)15-5)24(27)23(25(28)29-12-2)21-16-17-22(18-21)31-32(9,10)26(6,7)8/h16-17,20-23H,11-15,18-19H2,1-10H3/t20-,21+,22-,23?/m1/s1
InChIKeyUSAROWKWKZRZJC-VNYJYPEVSA-N
XLogP6.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate
CID 71682707
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
(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
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
CID 101131247
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 134831500
ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate
CID 134835113
tert-butyl (3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013811

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate?
The IUPAC name of ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate (CID 102220999) is ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate.
What is the SMILES notation for ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate?
The canonical SMILES for ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate is CCOC(=O)C(C(=O)[C@H](CC)CO[Si](CC)(CC)CC)[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate?
The InChIKey is USAROWKWKZRZJC-VNYJYPEVSA-N. The full InChI is InChI=1S/C26H50O5Si2/c1-11-20(19-30-33(13-3,14-4)15-5)24(27)23(25(28)29-12-2)21-16-17-22(18-21)31-32(9,10)26(6,7)8/h16-17,20-23H,11-15,18-19H2,1-10H3/t20-,21+,22-,23?/m1/s1.
What are the key properties of ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate?
ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate has a molecular weight of 498.85 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate is sourced from PubChem (CID 102220999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).