tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate

C22H40O5Si — CID 90803595

IUPACtert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate
SMILESC[C@@H](CC=CC(=O)OC(C)(C)C)OC(=O)C=CC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-17(13-11-16-20(24)26-21(3,4)5)25-19(23)15-12-14-18(2)27-28(9,10)22(6,7)8/h11-12,15-18H,13-14H2,1-10H3/t17-,18-/m0/s1
InChIKeyBBYZZJZFSKCGQW-ROUUACIJSA-N
MW412.64 g/mol
LogP5.56
Rot. Bonds9

About tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate

tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate (PubChem CID 90803595) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate
PubChem CID90803595
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Nametert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate
SMILESC[C@@H](CC=CC(=O)OC(C)(C)C)OC(=O)C=CC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-17(13-11-16-20(24)26-21(3,4)5)25-19(23)15-12-14-18(2)27-28(9,10)22(6,7)8/h11-12,15-18H,13-14H2,1-10H3/t17-,18-/m0/s1
InChIKeyBBYZZJZFSKCGQW-ROUUACIJSA-N
XLogP5.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate with MolForge

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Related Compounds

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
CID 11681414
ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
(E)-5-(tert-butyl-dimethyl-silanyloxy)-pent-2-enoic acid methyl ester
CID 11630130
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate?
The IUPAC name of tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate (CID 90803595) is tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate.
What is the SMILES notation for tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate?
The canonical SMILES for tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate is C[C@@H](CC=CC(=O)OC(C)(C)C)OC(=O)C=CC[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate?
The InChIKey is BBYZZJZFSKCGQW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-17(13-11-16-20(24)26-21(3,4)5)25-19(23)15-12-14-18(2)27-28(9,10)22(6,7)8/h11-12,15-18H,13-14H2,1-10H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate?
tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate has a molecular weight of 412.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxyhex-2-enoate is sourced from PubChem (CID 90803595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).