dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate

C23H38O7Si — CID 134874918

IUPACdimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate
SMILESC=C(C)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C23H38O7Si/c1-16(2)23(30-31(9,10)21(3,4)5)15-22(23,20(26)29-8)14-12-11-13-17(18(24)27-6)19(25)28-7/h11-12,17H,1,13-15H2,2-10H3/b12-11+/t22-,23-/m1/s1
InChIKeyRZFXKUQWYFOYCA-IJIRNXSHSA-N
MW454.64 g/mol
LogP4.18
Rot. Bonds10

About dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate

dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate (PubChem CID 134874918) has the molecular formula C23H38O7Si and a molecular weight of 454.64 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate
PubChem CID134874918
Molecular FormulaC23H38O7Si
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Namedimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate
SMILESC=C(C)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C23H38O7Si/c1-16(2)23(30-31(9,10)21(3,4)5)15-22(23,20(26)29-8)14-12-11-13-17(18(24)27-6)19(25)28-7/h11-12,17H,1,13-15H2,2-10H3/b12-11+/t22-,23-/m1/s1
InChIKeyRZFXKUQWYFOYCA-IJIRNXSHSA-N
XLogP4.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate (CID 134874918) is dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate is C=C(C)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@]1(C/C=C/CC(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate?
The InChIKey is RZFXKUQWYFOYCA-IJIRNXSHSA-N. The full InChI is InChI=1S/C23H38O7Si/c1-16(2)23(30-31(9,10)21(3,4)5)15-22(23,20(26)29-8)14-12-11-13-17(18(24)27-6)19(25)28-7/h11-12,17H,1,13-15H2,2-10H3/b12-11+/t22-,23-/m1/s1.
What are the key properties of dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate has a molecular weight of 454.64 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxycarbonyl-2-prop-1-en-2-ylcyclopropyl]but-2-enyl]propanedioate is sourced from PubChem (CID 134874918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).