ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate

C29H49N3O10SSi2 — CID 137322955

IUPACethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C29H49N3O10SSi2/c1-13-38-22(33)14-15-31-24(34)19(2)16-32(26(31)35)25-23(41-45(11,12)28(6,7)8)29(20(30)18-43(36,37)42-29)21(40-25)17-39-44(9,10)27(3,4)5/h14-16,18,21,23,25H,13,17,30H2,1-12H3/b15-14+/t21?,23-,25+,29?/m0/s1
InChIKeyDXWVBAXMRLOPDD-GDIBINHESA-N
MW687.96 g/mol
LogP3.56
Rot. Bonds9

About ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate

ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate (PubChem CID 137322955) has the molecular formula C29H49N3O10SSi2 and a molecular weight of 687.96 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate
PubChem CID137322955
Molecular FormulaC29H49N3O10SSi2
Molecular Weight687.96 g/mol
Exact Mass687.27
IUPAC Nameethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIInChI=1S/C29H49N3O10SSi2/c1-13-38-22(33)14-15-31-24(34)19(2)16-32(26(31)35)25-23(41-45(11,12)28(6,7)8)29(20(30)18-43(36,37)42-29)21(40-25)17-39-44(9,10)27(3,4)5/h14-16,18,21,23,25H,13,17,30H2,1-12H3/b15-14+/t21?,23-,25+,29?/m0/s1
InChIKeyDXWVBAXMRLOPDD-GDIBINHESA-N
XLogP3.56
TPSA167.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate (CID 137322955) is ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate is CCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O.
What is the InChIKey of ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate?
The InChIKey is DXWVBAXMRLOPDD-GDIBINHESA-N. The full InChI is InChI=1S/C29H49N3O10SSi2/c1-13-38-22(33)14-15-31-24(34)19(2)16-32(26(31)35)25-23(41-45(11,12)28(6,7)8)29(20(30)18-43(36,37)42-29)21(40-25)17-39-44(9,10)27(3,4)5/h14-16,18,21,23,25H,13,17,30H2,1-12H3/b15-14+/t21?,23-,25+,29?/m0/s1.
What are the key properties of ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate?
ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate has a molecular weight of 687.96 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enoate is sourced from PubChem (CID 137322955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).