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

C29H49N3O10SSi2 — CID 10897749

IUPACmethyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49N3O10SSi2/c1-18-16-32(26(35)31(8)24(18)34)25-23(41-45(12,13)28(5,6)7)29(20(40-25)17-39-44(10,11)27(2,3)4)22(30)19(43(36,37)42-29)14-15-21(33)38-9/h14-16,20,23,25H,17,30H2,1-13H3/b15-14+/t20-,23+,25-,29+/m1/s1
InChIKeyBSUSHOQQCFXHCW-ZUDXKBELSA-N
MW687.96 g/mol
LogP3.16
Rot. Bonds8

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

methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate (PubChem CID 10897749) has the molecular formula C29H49N3O10SSi2 and a molecular weight of 687.96 g/mol. Its IUPAC name is methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate
PubChem CID10897749
Molecular FormulaC29H49N3O10SSi2
Molecular Weight687.96 g/mol
Exact Mass687.27
IUPAC Namemethyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H49N3O10SSi2/c1-18-16-32(26(35)31(8)24(18)34)25-23(41-45(12,13)28(5,6)7)29(20(40-25)17-39-44(10,11)27(2,3)4)22(30)19(43(36,37)42-29)14-15-21(33)38-9/h14-16,20,23,25H,17,30H2,1-13H3/b15-14+/t20-,23+,25-,29+/m1/s1
InChIKeyBSUSHOQQCFXHCW-ZUDXKBELSA-N
XLogP3.16
TPSA167.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 53.16
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 methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate (CID 10897749) is methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate is COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate?
The InChIKey is BSUSHOQQCFXHCW-ZUDXKBELSA-N. The full InChI is InChI=1S/C29H49N3O10SSi2/c1-18-16-32(26(35)31(8)24(18)34)25-23(41-45(12,13)28(5,6)7)29(20(40-25)17-39-44(10,11)27(2,3)4)22(30)19(43(36,37)42-29)14-15-21(33)38-9/h14-16,20,23,25H,17,30H2,1-13H3/b15-14+/t20-,23+,25-,29+/m1/s1.
What are the key properties of methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate?
methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate has a molecular weight of 687.96 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate is sourced from PubChem (CID 10897749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).