(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol

C21H40O2Si — CID 10904310

IUPAC(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
SMILESC#C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C21H40O2Si/c1-12-15(3)14-17(5)19(22)18(6)20(16(4)13-2)23-24(10,11)21(7,8)9/h1,14,16-20,22H,13H2,2-11H3/b15-14+/t16-,17+,18+,19+,20+/m0/s1
InChIKeyQBAGCMXOZWYUSV-PXEDSYTJSA-N
MW352.64 g/mol
LogP5.64
Rot. Bonds8

About (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol

(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol (PubChem CID 10904310) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol.

Molecular Properties

Compound Name(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
PubChem CID10904310
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
SMILESC#C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C21H40O2Si/c1-12-15(3)14-17(5)19(22)18(6)20(16(4)13-2)23-24(10,11)21(7,8)9/h1,14,16-20,22H,13H2,2-11H3/b15-14+/t16-,17+,18+,19+,20+/m0/s1
InChIKeyQBAGCMXOZWYUSV-PXEDSYTJSA-N
XLogP5.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
ethyl (E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethyldec-2-enoate
CID 10949401
tert-butyl-dimethyl-[(3R,4R,5S,6E)-3,5,7-trimethylnona-1,6-dien-8-yn-4-yl]oxysilane
CID 11119907
(4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyldec-2-yn-5-ol
CID 25107660
(2S,3S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-trimethylsilyloxyoctanal
CID 11811175
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
CID 90954656
(E,5S,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloct-3-en-2-ol
CID 11732481
(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
CID 91516629
(2R,6R)-2-[(1E,3Z,5R,7E,9E,11R,12S,13R,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-12-hydroxy-5,9,11,13,15-pentamethylheptadeca-1,3,7,9-tetraenyl]-3,6-dihydro-2H-pyran-6-ol
CID 11215299
(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
CID 101106261
(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol
CID 158849082
(2R,3R,4S,5R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,5-dimethylnon-8-yne-2,6-diol
CID 10970006

Frequently Asked Questions

What is the IUPAC name of (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol?
The IUPAC name of (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol (CID 10904310) is (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol.
What is the SMILES notation for (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol?
The canonical SMILES for (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol is C#C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC.
What is the InChIKey of (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol?
The InChIKey is QBAGCMXOZWYUSV-PXEDSYTJSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-12-15(3)14-17(5)19(22)18(6)20(16(4)13-2)23-24(10,11)21(7,8)9/h1,14,16-20,22H,13H2,2-11H3/b15-14+/t16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol?
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol has a molecular weight of 352.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol is sourced from PubChem (CID 10904310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).