(3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol

C16H30O4Si — CID 11301488

IUPAC(3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H](O)C=C
InChIInChI=1S/C16H30O4Si/c1-8-10-14(18)15(13(17)9-2)19-11-12-20-21(6,7)16(3,4)5/h1,9,13-15,17-18H,2,10-12H2,3-7H3/t13-,14-,15-/m1/s1
InChIKeyTVQVRFRHDFNHDG-RBSFLKMASA-N
MW314.50 g/mol
LogP2.32
Rot. Bonds9

About (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol

(3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol (PubChem CID 11301488) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol.

Molecular Properties

Compound Name(3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol
PubChem CID11301488
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Name(3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H](O)C=C
InChIInChI=1S/C16H30O4Si/c1-8-10-14(18)15(13(17)9-2)19-11-12-20-21(6,7)16(3,4)5/h1,9,13-15,17-18H,2,10-12H2,3-7H3/t13-,14-,15-/m1/s1
InChIKeyTVQVRFRHDFNHDG-RBSFLKMASA-N
XLogP2.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-trimethylsilyloxyhex-1-en-3-ol
CID 101564704
(5R,6R)-6-((R)-1-((tert-Butyldimethylsilyl)oxy)allyl)-2,2,3,3,12,12,13,13-octamethyl-5-(prop-2-yn-1-yl)-4,7,11-trioxa-3,12-disilatetradecane
CID 11038979
(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]hex-5-ene-1,2-diol
CID 12019916
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol
CID 12019919
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]oct-7-en-1-yn-4-ol
CID 12019920
3-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
CID 12019921
3-[3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yloxy]propoxy-tert-butyl-dimethylsilane
CID 22983268
3-[(3R,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
CID 59045678
3-[(4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
CID 59045696
3-[(4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-en-7-yn-4-yl]oxypropan-1-ol
CID 89751213
3-[(4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
CID 90826475
3-[(3R,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
CID 91866131

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol?
The IUPAC name of (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol (CID 11301488) is (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol.
What is the SMILES notation for (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol?
The canonical SMILES for (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol is C#CC[C@@H](O)[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H](O)C=C.
What is the InChIKey of (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol?
The InChIKey is TVQVRFRHDFNHDG-RBSFLKMASA-N. The full InChI is InChI=1S/C16H30O4Si/c1-8-10-14(18)15(13(17)9-2)19-11-12-20-21(6,7)16(3,4)5/h1,9,13-15,17-18H,2,10-12H2,3-7H3/t13-,14-,15-/m1/s1.
What are the key properties of (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol?
(3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol has a molecular weight of 314.50 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]oct-1-en-7-yne-3,5-diol is sourced from PubChem (CID 11301488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).