methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate

C23H36O4Si — CID 132819222

IUPACmethyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
SMILESCC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@@H](C)[C@]2(C(=O)OC)CCCC(=O)[C@H]12
InChIInChI=1S/C23H36O4Si/c1-9-11-19(27-28(7,8)22(3,4)5)17-14-13-16(2)23(21(25)26-6)15-10-12-18(24)20(17)23/h13-14,16-17,19-20H,10,12,15H2,1-8H3/t16-,17+,19+,20+,23-/m1/s1
InChIKeyPEZHMKVALUJUCF-ZTNCBQQFSA-N
MW404.62 g/mol
LogP4.75
Rot. Bonds4

About methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate

methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 132819222) has the molecular formula C23H36O4Si and a molecular weight of 404.62 g/mol. Its IUPAC name is methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID132819222
Molecular FormulaC23H36O4Si
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Namemethyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
SMILESCC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@@H](C)[C@]2(C(=O)OC)CCCC(=O)[C@H]12
InChIInChI=1S/C23H36O4Si/c1-9-11-19(27-28(7,8)22(3,4)5)17-14-13-16(2)23(21(25)26-6)15-10-12-18(24)20(17)23/h13-14,16-17,19-20H,10,12,15H2,1-8H3/t16-,17+,19+,20+,23-/m1/s1
InChIKeyPEZHMKVALUJUCF-ZTNCBQQFSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 70262120
ethyl (1R,2S,4aR,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10982755
methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
CID 11015416
ethyl (1R,2R,4aS,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11069882
ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11729529
ethyl (1S,2S,4aR,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11732600
methyl (1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 23254066
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-(5-methoxy-5-oxopentyl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 74034814

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate (CID 132819222) is methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate is CC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@@H](C)[C@]2(C(=O)OC)CCCC(=O)[C@H]12.
What is the InChIKey of methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is PEZHMKVALUJUCF-ZTNCBQQFSA-N. The full InChI is InChI=1S/C23H36O4Si/c1-9-11-19(27-28(7,8)22(3,4)5)17-14-13-16(2)23(21(25)26-6)15-10-12-18(24)20(17)23/h13-14,16-17,19-20H,10,12,15H2,1-8H3/t16-,17+,19+,20+,23-/m1/s1.
What are the key properties of methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 404.62 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 132819222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).