(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol

C18H36O2Si — CID 138970955

IUPAC(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C(C)=C/CO
InChIInChI=1S/C18H36O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)13-15(3)14(2)11-12-19/h11,13,16-17,19H,10,12H2,1-9H3/b14-11+,15-13+/t16-,17+/m1/s1
InChIKeyOAJUTRVUOQXNKB-LHEQYPAXSA-N
MW312.57 g/mol
LogP5.31
Rot. Bonds7

About (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol

(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol (PubChem CID 138970955) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol
PubChem CID138970955
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Name(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C(C)=C/CO
InChIInChI=1S/C18H36O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)13-15(3)14(2)11-12-19/h11,13,16-17,19H,10,12H2,1-9H3/b14-11+,15-13+/t16-,17+/m1/s1
InChIKeyOAJUTRVUOQXNKB-LHEQYPAXSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[dimethyl(2-methylpentan-2-yl)silyl]oxy-4-fluoro-2-methylhept-4-en-3-ol
CID 21651787
7-[Dimethyl(2-methylpentan-2-yl)silyl]oxy-4-fluoro-2-methylhept-4-en-3-ol
CID 54233189
(Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-en-1-ol
CID 10693252
(2E,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 11098093
tert-butyl-dimethyl-[(2E,4R,5R,6E,8E,11E)-3,5,7,11-tetramethyl-12-tributylstannyldodeca-2,6,8,11-tetraen-4-yl]oxysilane
CID 11534697
(E,3R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
CID 11633537
(E,3R,4R,7R)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyl-1-tri(propan-2-yl)silyloct-5-en-1-yn-4-ol
CID 11698150
(E,2R,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-3-ene-1,5-diol
CID 14525995
(3R,4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-ol
CID 23726370
(3E,5S,6S,7Z,9Z)-1-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-5-ol
CID 46180291
(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol
CID 46180292
(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-ol
CID 49836104

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol?
The IUPAC name of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol (CID 138970955) is (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol.
What is the SMILES notation for (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol?
The canonical SMILES for (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(C)/C(C)=C/CO.
What is the InChIKey of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol?
The InChIKey is OAJUTRVUOQXNKB-LHEQYPAXSA-N. The full InChI is InChI=1S/C18H36O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)13-15(3)14(2)11-12-19/h11,13,16-17,19H,10,12H2,1-9H3/b14-11+,15-13+/t16-,17+/m1/s1.
What are the key properties of (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol?
(2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol has a molecular weight of 312.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6-trimethylnona-2,4-dien-1-ol is sourced from PubChem (CID 138970955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).