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

C17H32O3Si — CID 11186056

IUPAC[(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]([C@@H](C)C=C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-10-13(3)16(20-15(18)11-2)14(4)12-19-21(8,9)17(5,6)7/h10-11,13-14,16H,1-2,12H2,3-9H3/t13-,14-,16+/m0/s1
InChIKeyLZPLNWDOELBQOS-OFQRWUPVSA-N
MW312.53 g/mol
LogP4.56
Rot. Bonds8

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

[(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate (PubChem CID 11186056) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate
PubChem CID11186056
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name[(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]([C@@H](C)C=C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-10-13(3)16(20-15(18)11-2)14(4)12-19-21(8,9)17(5,6)7/h10-11,13-14,16H,1-2,12H2,3-9H3/t13-,14-,16+/m0/s1
InChIKeyLZPLNWDOELBQOS-OFQRWUPVSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.56
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
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
[(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] prop-2-enoate
CID 11594572
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849
(3S)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2,3-dihydropyran-6-one
CID 25186475
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 101211264
ethyl (E,4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-2-enoate
CID 134845345
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate?
The IUPAC name of [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate (CID 11186056) is [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate.
What is the SMILES notation for [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate?
The canonical SMILES for [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate is C=CC(=O)O[C@H]([C@@H](C)C=C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate?
The InChIKey is LZPLNWDOELBQOS-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-10-13(3)16(20-15(18)11-2)14(4)12-19-21(8,9)17(5,6)7/h10-11,13-14,16H,1-2,12H2,3-9H3/t13-,14-,16+/m0/s1.
What are the key properties of [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate?
[(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate has a molecular weight of 312.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-en-3-yl] prop-2-enoate is sourced from PubChem (CID 11186056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).