[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate

C15H30O4SSi — CID 11175040

IUPAC[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate
SMILESC=CC[C@H](OS(C)(=O)=O)[C@H](C=C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4SSi/c1-9-11-14(19-20(6,16)17)13(10-2)12-18-21(7,8)15(3,4)5/h9-10,13-14H,1-2,11-12H2,3-8H3/t13-,14+/m1/s1
InChIKeyYACJLMSAAMKDDX-KGLIPLIRSA-N
MW334.55 g/mol
LogP3.73
Rot. Bonds9

About [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate

[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate (PubChem CID 11175040) has the molecular formula C15H30O4SSi and a molecular weight of 334.55 g/mol. Its IUPAC name is [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate
PubChem CID11175040
Molecular FormulaC15H30O4SSi
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC Name[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate
SMILESC=CC[C@H](OS(C)(=O)=O)[C@H](C=C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4SSi/c1-9-11-14(19-20(6,16)17)13(10-2)12-18-21(7,8)15(3,4)5/h9-10,13-14H,1-2,11-12H2,3-8H3/t13-,14+/m1/s1
InChIKeyYACJLMSAAMKDDX-KGLIPLIRSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
CID 12977976
tert-butyl-[(2S,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3,4-dimethylhept-6-enoxy]-dimethylsilane
CID 11102001
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
[(2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-en-2-yl] methanesulfonate
CID 145359169
[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] methanesulfonate
CID 175551678
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-en-3-ol
CID 11276618
[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]butyl] methanesulfonate
CID 10063178
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1-methylsulfonyloxycyclopropyl)ethyl] methanesulfonate
CID 102424780
tert-butyl-[(2S,3S)-3-ethenylhex-5-en-2-yl]oxy-dimethylsilane
CID 134863816
tert-butyl-(2-ethylbut-3-enoxy)-dimethylsilane
CID 86646162
tert-butyl-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]amino]-oxidosulfanium
CID 175168614
[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate
CID 10718662

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate?
The IUPAC name of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate (CID 11175040) is [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate.
What is the SMILES notation for [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate?
The canonical SMILES for [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate is C=CC[C@H](OS(C)(=O)=O)[C@H](C=C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate?
The InChIKey is YACJLMSAAMKDDX-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H30O4SSi/c1-9-11-14(19-20(6,16)17)13(10-2)12-18-21(7,8)15(3,4)5/h9-10,13-14H,1-2,11-12H2,3-8H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate?
[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate has a molecular weight of 334.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate is sourced from PubChem (CID 11175040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).