[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate

C18H34O3Si — CID 11427373

IUPAC[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate
SMILESC=C[C@H](C)[C@H](OC(=O)C(=C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-11-14(4)16(21-17(19)13(2)3)15(5)12-20-22(9,10)18(6,7)8/h11,14-16H,1-2,12H2,3-10H3/t14-,15-,16-/m0/s1
InChIKeyOIDLOPWSPYFZFF-JYJNAYRXSA-N
MW326.55 g/mol
LogP4.95
Rot. Bonds8

About [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate

[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate (PubChem CID 11427373) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate
PubChem CID11427373
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate
SMILESC=C[C@H](C)[C@H](OC(=O)C(=C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-11-14(4)16(21-17(19)13(2)3)15(5)12-20-22(9,10)18(6,7)8/h11,14-16H,1-2,12H2,3-10H3/t14-,15-,16-/m0/s1
InChIKeyOIDLOPWSPYFZFF-JYJNAYRXSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
[(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] prop-2-enoate
CID 11594572
Prop-2-enyl 8-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,3-dienoate
CID 44817642
ethyl (E,4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-2-enoate
CID 134845345
methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
CID 134886737
[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] acetate
CID 134887120
ethyl (2E,4E,6S,7S,8S)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-2,4-dienoate
CID 134982850
[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhept-6-en-3-yl] prop-2-enoate
CID 138976584
[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl] prop-2-enoate
CID 145945198
[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
CID 16726241
Ethyl (4R,5S,2E)-5,7-bis(tert-butyldimethylsilyloxy)-4-methylhept-2-enoate
CID 11373806
ethyl (4E,6E,8S,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dimethylundeca-2,4,6-trienoate
CID 57788245

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate (CID 11427373) is [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate is C=C[C@H](C)[C@H](OC(=O)C(=C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate?
The InChIKey is OIDLOPWSPYFZFF-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-11-14(4)16(21-17(19)13(2)3)15(5)12-20-22(9,10)18(6,7)8/h11,14-16H,1-2,12H2,3-10H3/t14-,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate?
[(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 11427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).