(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one

C38H82O5Si4 — CID 11354610

IUPAC(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one
SMILESCC(=O)C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H82O5Si4/c1-28(27-40-44(17,18)35(5,6)7)25-29(2)34(43-47(23,24)38(14,15)16)30(3)32(41-45(19,20)36(8,9)10)26-33(31(4)39)42-46(21,22)37(11,12)13/h25,29-30,32-34H,26-27H2,1-24H3/b28-25+/t29-,30+,32-,33?,34-/m1/s1
InChIKeyYORXFNLFBBTUDH-UCKDQRHDSA-N
MW731.41 g/mol
LogP12.38
Rot. Bonds16

About (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one

(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one (PubChem CID 11354610) has the molecular formula C38H82O5Si4 and a molecular weight of 731.41 g/mol. Its IUPAC name is (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one.

Molecular Properties

Compound Name(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one
PubChem CID11354610
Molecular FormulaC38H82O5Si4
Molecular Weight731.41 g/mol
Exact Mass730.52
IUPAC Name(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one
SMILESCC(=O)C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H82O5Si4/c1-28(27-40-44(17,18)35(5,6)7)25-29(2)34(43-47(23,24)38(14,15)16)30(3)32(41-45(19,20)36(8,9)10)26-33(31(4)39)42-46(21,22)37(11,12)13/h25,29-30,32-34H,26-27H2,1-24H3/b28-25+/t29-,30+,32-,33?,34-/m1/s1
InChIKeyYORXFNLFBBTUDH-UCKDQRHDSA-N
XLogP12.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.41
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,4R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyl-9-phenylmethoxynon-2-enoxy]-tert-butyl-dimethylsilane
CID 11763772
propan-2-yl 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 14922737
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-one
CID 10633359
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
acetic acid;4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 71342470
(Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-2-en-1-ol
CID 122371218
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
2-acetyl-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88524635
tert-butyl-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
CID 90919260

Frequently Asked Questions

What is the IUPAC name of (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one?
The IUPAC name of (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one (CID 11354610) is (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one.
What is the SMILES notation for (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one?
The canonical SMILES for (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one is CC(=O)C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one?
The InChIKey is YORXFNLFBBTUDH-UCKDQRHDSA-N. The full InChI is InChI=1S/C38H82O5Si4/c1-28(27-40-44(17,18)35(5,6)7)25-29(2)34(43-47(23,24)38(14,15)16)30(3)32(41-45(19,20)36(8,9)10)26-33(31(4)39)42-46(21,22)37(11,12)13/h25,29-30,32-34H,26-27H2,1-24H3/b28-25+/t29-,30+,32-,33?,34-/m1/s1.
What are the key properties of (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one?
(E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one has a molecular weight of 731.41 g/mol, XLogP of 12.38, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S,7R,8R)-3,5,7,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6,8,10-trimethylundec-9-en-2-one is sourced from PubChem (CID 11354610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).