tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate

C21H40O4Si — CID 10937878

IUPACtert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate
SMILESCCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-12-17(22)16(3)19(25-26(10,11)21(7,8)9)15(2)13-14-18(23)24-20(4,5)6/h13-16,19H,12H2,1-11H3/b14-13+/t15-,16+,19+/m0/s1
InChIKeyNBYSLQLVUOSOCS-QCFSCJAYSA-N
MW384.63 g/mol
LogP5.53
Rot. Bonds8

About tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate

tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate (PubChem CID 10937878) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate
PubChem CID10937878
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Nametert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate
SMILESCCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H40O4Si/c1-12-17(22)16(3)19(25-26(10,11)21(7,8)9)15(2)13-14-18(23)24-20(4,5)6/h13-16,19H,12H2,1-11H3/b14-13+/t15-,16+,19+/m0/s1
InChIKeyNBYSLQLVUOSOCS-QCFSCJAYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate with MolForge

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Related Compounds

methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
CID 15384703
(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
CID 15602517
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 134831938
ethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-2-enoate
CID 134837965
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 134845514
tert-butyl (2E)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclohexylidene]acetate
CID 134855617
methyl (E,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnon-2-enoate
CID 134866070
methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate
CID 134866150

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?
The IUPAC name of tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate (CID 10937878) is tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate.
What is the SMILES notation for tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?
The canonical SMILES for tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate is CCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?
The InChIKey is NBYSLQLVUOSOCS-QCFSCJAYSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-12-17(22)16(3)19(25-26(10,11)21(7,8)9)15(2)13-14-18(23)24-20(4,5)6/h13-16,19H,12H2,1-11H3/b14-13+/t15-,16+,19+/m0/s1.
What are the key properties of tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate?
tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate has a molecular weight of 384.63 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxonon-2-enoate is sourced from PubChem (CID 10937878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).