benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate

C25H40O3Si — CID 134845645

IUPACbenzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate
SMILESCC(C)[Si](OC[C@@H](C)CCCC#CC(=O)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H40O3Si/c1-20(2)29(21(3)4,22(5)6)28-18-23(7)14-10-8-13-17-25(26)27-19-24-15-11-9-12-16-24/h9,11-12,15-16,20-23H,8,10,14,18-19H2,1-7H3/t23-/m0/s1
InChIKeyRBVOOHIYALIDCZ-QHCPKHFHSA-N
MW416.68 g/mol
LogP6.73
Rot. Bonds11

About benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate

benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate (PubChem CID 134845645) has the molecular formula C25H40O3Si and a molecular weight of 416.68 g/mol. Its IUPAC name is benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate.

Molecular Properties

Compound Namebenzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate
PubChem CID134845645
Molecular FormulaC25H40O3Si
Molecular Weight416.68 g/mol
Exact Mass416.27
IUPAC Namebenzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate
SMILESCC(C)[Si](OC[C@@H](C)CCCC#CC(=O)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H40O3Si/c1-20(2)29(21(3)4,22(5)6)28-18-23(7)14-10-8-13-17-25(26)27-19-24-15-11-9-12-16-24/h9,11-12,15-16,20-23H,8,10,14,18-19H2,1-7H3/t23-/m0/s1
InChIKeyRBVOOHIYALIDCZ-QHCPKHFHSA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-tri(propan-2-yl)silyloxypropanoate
CID 10089317
benzyl 4-[[2-(2-methylpropoxy)-2-oxoethyl]amino]but-2-ynoate
CID 68538269
benzyl N-[(2R,3R)-3-hydroxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 123232862
ethyl 8-phenylmethoxyoct-2-ynoate
CID 71423797
benzyl 3-hydroxyprop-2-ynoate
CID 174801498
benzyl N-(2-bromoethyl)-N-[2-tri(propan-2-yl)silyloxyethyl]carbamate
CID 20740326
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2,5-dimethyltetradecanoate
CID 177381525
benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate?
The IUPAC name of benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate (CID 134845645) is benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate.
What is the SMILES notation for benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate?
The canonical SMILES for benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate is CC(C)[Si](OC[C@@H](C)CCCC#CC(=O)OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate?
The InChIKey is RBVOOHIYALIDCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H40O3Si/c1-20(2)29(21(3)4,22(5)6)28-18-23(7)14-10-8-13-17-25(26)27-19-24-15-11-9-12-16-24/h9,11-12,15-16,20-23H,8,10,14,18-19H2,1-7H3/t23-/m0/s1.
What are the key properties of benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate?
benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate has a molecular weight of 416.68 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-2-ynoate is sourced from PubChem (CID 134845645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).