tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate

C28H53BO6Si — CID 10875059

IUPACtert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
SMILESC=CC(C)(C)[C@H](C[C@@H](CC(=O)CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H53BO6Si/c1-16-26(8,9)22(33-36(14,15)25(5,6)7)18-20(29-34-27(10,11)28(12,13)35-29)17-21(30)19-23(31)32-24(2,3)4/h16,20,22H,1,17-19H2,2-15H3/t20-,22+/m1/s1
InChIKeyVNPULNVORLNIQU-IRLDBZIGSA-N
MW524.62 g/mol
LogP7.13
Rot. Bonds11

About tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate

tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate (PubChem CID 10875059) has the molecular formula C28H53BO6Si and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate.

Molecular Properties

Compound Nametert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
PubChem CID10875059
Molecular FormulaC28H53BO6Si
Molecular Weight524.62 g/mol
Exact Mass524.37
IUPAC Nametert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
SMILESC=CC(C)(C)[C@H](C[C@@H](CC(=O)CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H53BO6Si/c1-16-26(8,9)22(33-36(14,15)25(5,6)7)18-20(29-34-27(10,11)28(12,13)35-29)17-21(30)19-23(31)32-24(2,3)4/h16,20,22H,1,17-19H2,2-15H3/t20-,22+/m1/s1
InChIKeyVNPULNVORLNIQU-IRLDBZIGSA-N
XLogP7.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 135734316
tert-butyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8,8-dimethyldec-9-enoate
CID 10993437
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 10565326
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 170984798
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
CID 174043370
tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59893340
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]carbamate
CID 156749640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate?
The IUPAC name of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate (CID 10875059) is tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate.
What is the SMILES notation for tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate?
The canonical SMILES for tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate is C=CC(C)(C)[C@H](C[C@@H](CC(=O)CC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate?
The InChIKey is VNPULNVORLNIQU-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H53BO6Si/c1-16-26(8,9)22(33-36(14,15)25(5,6)7)18-20(29-34-27(10,11)28(12,13)35-29)17-21(30)19-23(31)32-24(2,3)4/h16,20,22H,1,17-19H2,2-15H3/t20-,22+/m1/s1.
What are the key properties of tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate?
tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate has a molecular weight of 524.62 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate is sourced from PubChem (CID 10875059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).