ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate

C20H33N3O8SSi — CID 11432087

IUPACethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate
SMILESCCOS(=O)(=O)/C=C1/NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12O
InChIInChI=1S/C20H33N3O8SSi/c1-8-29-32(27,28)11-13-20(26)14(9-21-13)30-17(15(20)31-33(6,7)19(3,4)5)23-10-12(2)16(24)22-18(23)25/h10-11,14-15,17,21,26H,8-9H2,1-7H3,(H,22,24,25)/b13-11+/t14-,15+,17-,20-/m1/s1
InChIKeyJNXATGVPPVCHRV-MKZGEFMMSA-N
MW503.65 g/mol
LogP0.67
Rot. Bonds6

About ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate

ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate (PubChem CID 11432087) has the molecular formula C20H33N3O8SSi and a molecular weight of 503.65 g/mol. Its IUPAC name is ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate.

Molecular Properties

Compound Nameethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate
PubChem CID11432087
Molecular FormulaC20H33N3O8SSi
Molecular Weight503.65 g/mol
Exact Mass503.18
IUPAC Nameethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate
SMILESCCOS(=O)(=O)/C=C1/NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12O
InChIInChI=1S/C20H33N3O8SSi/c1-8-29-32(27,28)11-13-20(26)14(9-21-13)30-17(15(20)31-33(6,7)19(3,4)5)23-10-12(2)16(24)22-18(23)25/h10-11,14-15,17,21,26H,8-9H2,1-7H3,(H,22,24,25)/b13-11+/t14-,15+,17-,20-/m1/s1
InChIKeyJNXATGVPPVCHRV-MKZGEFMMSA-N
XLogP0.67
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate
CID 136806162
1-[(1R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3lambda6-thia-6-azatricyclo[6.3.0.01,5]undec-4-en-10-yl]-5-methylpyrimidine-2,4-dione
CID 11213264
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxo-5-propan-2-yl-2,3,6,6a-tetrahydrofuro[2,3-c]pyrrol-3a-yl] methanesulfonate
CID 44557512
1-[(2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140704946
1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione
CID 71592646
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3-iodo-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 10941029
1-[(6R,8R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137326433
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58013888
1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 167633669
1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137324641

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate?
The IUPAC name of ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate (CID 11432087) is ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate.
What is the SMILES notation for ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate?
The canonical SMILES for ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate is CCOS(=O)(=O)/C=C1/NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12O.
What is the InChIKey of ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate?
The InChIKey is JNXATGVPPVCHRV-MKZGEFMMSA-N. The full InChI is InChI=1S/C20H33N3O8SSi/c1-8-29-32(27,28)11-13-20(26)14(9-21-13)30-17(15(20)31-33(6,7)19(3,4)5)23-10-12(2)16(24)22-18(23)25/h10-11,14-15,17,21,26H,8-9H2,1-7H3,(H,22,24,25)/b13-11+/t14-,15+,17-,20-/m1/s1.
What are the key properties of ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate?
ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate has a molecular weight of 503.65 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate is sourced from PubChem (CID 11432087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).