methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate

C25H38O5Si — CID 135079460

IUPACmethyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/[C@@H]1CC2CCC[C@]3(O[Si](C)(C)C(C)(C)C)C=CCC(=O)[C@@]213
InChIInChI=1S/C25H38O5Si/c1-23(2,3)31(5,6)30-24-15-7-9-18-17-19(25(18,24)21(27)10-8-16-24)11-12-20(26)13-14-22(28)29-4/h8,11-12,16,18-19H,7,9-10,13-15,17H2,1-6H3/b12-11+/t18?,19-,24+,25-/m1/s1
InChIKeySZNKHEFBZLUNRA-RJLPMCHXSA-N
MW446.66 g/mol
LogP5.16
Rot. Bonds7

About methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate

methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate (PubChem CID 135079460) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate
PubChem CID135079460
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Namemethyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/[C@@H]1CC2CCC[C@]3(O[Si](C)(C)C(C)(C)C)C=CCC(=O)[C@@]213
InChIInChI=1S/C25H38O5Si/c1-23(2,3)31(5,6)30-24-15-7-9-18-17-19(25(18,24)21(27)10-8-16-24)11-12-20(26)13-14-22(28)29-4/h8,11-12,16,18-19H,7,9-10,13-15,17H2,1-6H3/b12-11+/t18?,19-,24+,25-/m1/s1
InChIKeySZNKHEFBZLUNRA-RJLPMCHXSA-N
XLogP5.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate 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

methyl (E,4R)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-hydroxyhex-5-enoate
CID 135056214
methyl (2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate
CID 10883751
methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate
CID 11090524

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate?
The IUPAC name of methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate (CID 135079460) is methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate.
What is the SMILES notation for methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate?
The canonical SMILES for methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate is COC(=O)CCC(=O)/C=C/[C@@H]1CC2CCC[C@]3(O[Si](C)(C)C(C)(C)C)C=CCC(=O)[C@@]213.
What is the InChIKey of methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate?
The InChIKey is SZNKHEFBZLUNRA-RJLPMCHXSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-23(2,3)31(5,6)30-24-15-7-9-18-17-19(25(18,24)21(27)10-8-16-24)11-12-20(26)13-14-22(28)29-4/h8,11-12,16,18-19H,7,9-10,13-15,17H2,1-6H3/b12-11+/t18?,19-,24+,25-/m1/s1.
What are the key properties of methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate?
methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate has a molecular weight of 446.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(1S,5aS,9aS)-5a-[tert-butyl(dimethyl)silyl]oxy-9-oxo-2,2a,3,4,5,8-hexahydro-1H-cyclobuta[j]naphthalen-1-yl]-4-oxohex-5-enoate is sourced from PubChem (CID 135079460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).