ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate

C23H42O7Si — CID 134969857

IUPACethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC1(OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C23H42O7Si/c1-11-28-21(26)18(25)12-17(24)13-23(27-8)14-19(16(4)20(29-23)15(2)3)30-31(9,10)22(5,6)7/h12,15-16,19-20,25H,11,13-14H2,1-10H3/b18-12-/t16-,19+,20+,23?/m0/s1
InChIKeyMGXJNZLUZULFAK-PMISTZPNSA-N
MW458.67 g/mol
LogP4.76
Rot. Bonds9

About ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate

ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate (PubChem CID 134969857) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate
PubChem CID134969857
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Nameethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC1(OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C23H42O7Si/c1-11-28-21(26)18(25)12-17(24)13-23(27-8)14-19(16(4)20(29-23)15(2)3)30-31(9,10)22(5,6)7/h12,15-16,19-20,25H,11,13-14H2,1-10H3/b18-12-/t16-,19+,20+,23?/m0/s1
InChIKeyMGXJNZLUZULFAK-PMISTZPNSA-N
XLogP4.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 11235666
ethyl (5S,6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 102210198
Ethyl 10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 134969858
ethyl (6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 134969883
(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
CID 135027787
ethyl (Z)-5-[(2R,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate
CID 11351598
(1S,5R,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 49840227
(1S,5R,7E,9R,10R,11S,12S,13S)-1-hydroxy-5-(hydroxymethyl)-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 49840228
(1R,3S,4R,7R,8S,9E,11R,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
CID 54578589
methyl (E)-4-[(2S,3S,5S)-5-[[(2S,3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxiran-2-yl]methyl]-3-hydroxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 101953189
(1S,5S,7E,9R,10R,11S,12S,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-13-trimethylsilyloxy-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 102031469
(1S,5S,7E,9R,10R,11R,12R,13S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 102031471

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate (CID 134969857) is ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate is CCOC(=O)/C(O)=C/C(=O)CC1(OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate?
The InChIKey is MGXJNZLUZULFAK-PMISTZPNSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-11-28-21(26)18(25)12-17(24)13-23(27-8)14-19(16(4)20(29-23)15(2)3)30-31(9,10)22(5,6)7/h12,15-16,19-20,25H,11,13-14H2,1-10H3/b18-12-/t16-,19+,20+,23?/m0/s1.
What are the key properties of ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate?
ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate has a molecular weight of 458.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]-2-hydroxy-4-oxopent-2-enoate is sourced from PubChem (CID 134969857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).