(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one

C30H58O3Si2 — CID 45102884

IUPAC(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one
SMILESC=CCC(=O)CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O3Si2/c1-15-18-26(31)19-17-20-27(32-34(11,12)29(5,6)7)23-24(3)21-22-25(4)28(16-2)33-35(13,14)30(8,9)10/h15-16,21-22,24-25,27-28H,1-2,17-20,23H2,3-14H3/b22-21+/t24-,25-,27+,28-/m0/s1
InChIKeyDXLGYAJAQZKJNQ-ZGTLDKIISA-N
MW522.96 g/mol
LogP9.49
Rot. Bonds16

About (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one

(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one (PubChem CID 45102884) has the molecular formula C30H58O3Si2 and a molecular weight of 522.96 g/mol. Its IUPAC name is (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one.

Molecular Properties

Compound Name(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one
PubChem CID45102884
Molecular FormulaC30H58O3Si2
Molecular Weight522.96 g/mol
Exact Mass522.39
IUPAC Name(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one
SMILESC=CCC(=O)CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O3Si2/c1-15-18-26(31)19-17-20-27(32-34(11,12)29(5,6)7)23-24(3)21-22-25(4)28(16-2)33-35(13,14)30(8,9)10/h15-16,21-22,24-25,27-28H,1-2,17-20,23H2,3-14H3/b22-21+/t24-,25-,27+,28-/m0/s1
InChIKeyDXLGYAJAQZKJNQ-ZGTLDKIISA-N
XLogP9.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
CID 25108383
2-[(E,2S,3R)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 44516375
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
2-[(E,2R,3S)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 135019356
(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one
CID 135019578
(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal
CID 138980524
(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one
CID 164683021
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]cyclohexan-1-one
CID 10833676
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]cyclohexan-1-one
CID 19042234
3-[3-[Tert-butyl(dimethyl)silyl]oxydec-1-enyl]cyclohexan-1-one
CID 53918542

Frequently Asked Questions

What is the IUPAC name of (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one?
The IUPAC name of (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one (CID 45102884) is (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one.
What is the SMILES notation for (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one?
The canonical SMILES for (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one is C=CCC(=O)CCC[C@H](C[C@@H](C)/C=C/[C@H](C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one?
The InChIKey is DXLGYAJAQZKJNQ-ZGTLDKIISA-N. The full InChI is InChI=1S/C30H58O3Si2/c1-15-18-26(31)19-17-20-27(32-34(11,12)29(5,6)7)23-24(3)21-22-25(4)28(16-2)33-35(13,14)30(8,9)10/h15-16,21-22,24-25,27-28H,1-2,17-20,23H2,3-14H3/b22-21+/t24-,25-,27+,28-/m0/s1.
What are the key properties of (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one?
(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one has a molecular weight of 522.96 g/mol, XLogP of 9.49, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one is sourced from PubChem (CID 45102884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).