tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate

C25H46O5Si — CID 11178539

IUPACtert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
SMILESC=C[C@@H](C)[C@H](C/C=C/C(=O)OC(C)(C)C)OC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-13-19(4)20(15-14-16-22(26)29-24(5,6)7)28-23(27)21(17-18(2)3)30-31(11,12)25(8,9)10/h13-14,16,18-21H,1,15,17H2,2-12H3/b16-14+/t19-,20+,21+/m1/s1
InChIKeyQWXNJLYITVULEN-AMWLHTGXSA-N
MW454.72 g/mol
LogP6.44
Rot. Bonds11

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

tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate (PubChem CID 11178539) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
PubChem CID11178539
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Nametert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate
SMILESC=C[C@@H](C)[C@H](C/C=C/C(=O)OC(C)(C)C)OC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-13-19(4)20(15-14-16-22(26)29-24(5,6)7)28-23(27)21(17-18(2)3)30-31(11,12)25(8,9)10/h13-14,16,18-21H,1,15,17H2,2-12H3/b16-14+/t19-,20+,21+/m1/s1
InChIKeyQWXNJLYITVULEN-AMWLHTGXSA-N
XLogP6.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.44
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 tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate 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

ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
CID 15384703
(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one
CID 71816828
ethyl (E,4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-2-enoate
CID 134845345
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
CID 11166128
Ethyl (4R,5S,2E)-5,7-bis(tert-butyldimethylsilyloxy)-4-methylhept-2-enoate
CID 11373806
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
[(3R,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488356
[(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488364
(7E,9S,10S,11R,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-dien-2-one
CID 58811382
[(3S,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58811385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate (CID 11178539) is tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate is C=C[C@@H](C)[C@H](C/C=C/C(=O)OC(C)(C)C)OC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?
The InChIKey is QWXNJLYITVULEN-AMWLHTGXSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-13-19(4)20(15-14-16-22(26)29-24(5,6)7)28-23(27)21(17-18(2)3)30-31(11,12)25(8,9)10/h13-14,16,18-21H,1,15,17H2,2-12H3/b16-14+/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate?
tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate has a molecular weight of 454.72 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5S,6R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoyl]oxy-6-methylocta-2,7-dienoate is sourced from PubChem (CID 11178539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).