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

C25H40O5Si — CID 135056214

IUPACmethyl (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
SMILESCOC(=O)CC[C@@H](O)/C=C/[C@@H]1CC2CCC[C@]3(O[Si](C)(C)C(C)(C)C)C=CCC(=O)[C@@]213
InChIInChI=1S/C25H40O5Si/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/h8,11-12,16,18-20,26H,7,9-10,13-15,17H2,1-6H3/b12-11+/t18?,19-,20+,24+,25-/m1/s1
InChIKeyPQGZPYGSIGADJH-NGORRKOASA-N
MW448.68 g/mol
LogP4.95
Rot. Bonds7

About 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

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 (PubChem CID 135056214) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID135056214
Molecular FormulaC25H40O5Si
Molecular Weight448.68 g/mol
Exact Mass448.26
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@@H](O)/C=C/[C@@H]1CC2CCC[C@]3(O[Si](C)(C)C(C)(C)C)C=CCC(=O)[C@@]213
InChIInChI=1S/C25H40O5Si/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/h8,11-12,16,18-20,26H,7,9-10,13-15,17H2,1-6H3/b12-11+/t18?,19-,20+,24+,25-/m1/s1
InChIKeyPQGZPYGSIGADJH-NGORRKOASA-N
XLogP4.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@@H](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,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?
The InChIKey is PQGZPYGSIGADJH-NGORRKOASA-N. The full InChI is InChI=1S/C25H40O5Si/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/h8,11-12,16,18-20,26H,7,9-10,13-15,17H2,1-6H3/b12-11+/t18?,19-,20+,24+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135056214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).