(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one

C29H56O6Si — CID 135678176

IUPAC(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
SMILESCOCOCC[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCCC(C)=O)OCOC
InChIInChI=1S/C29H56O6Si/c1-24(14-12-16-26(3)30)13-11-15-25(2)21-28(34-23-32-8)27(17-19-33-22-31-7)18-20-35-36(9,10)29(4,5)6/h13,21,27-28H,11-12,14-20,22-23H2,1-10H3/b24-13+,25-21+/t27-,28+/m0/s1
InChIKeyCOOKHCBIRVRYJD-OQZLVOSQSA-N
MW528.85 g/mol
LogP7.45
Rot. Bonds21

About (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one

(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one (PubChem CID 135678176) has the molecular formula C29H56O6Si and a molecular weight of 528.85 g/mol. Its IUPAC name is (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one.

Molecular Properties

Compound Name(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
PubChem CID135678176
Molecular FormulaC29H56O6Si
Molecular Weight528.85 g/mol
Exact Mass528.38
IUPAC Name(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
SMILESCOCOCC[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCCC(C)=O)OCOC
InChIInChI=1S/C29H56O6Si/c1-24(14-12-16-26(3)30)13-11-15-25(2)21-28(34-23-32-8)27(17-19-33-22-31-7)18-20-35-36(9,10)29(4,5)6/h13,21,27-28H,11-12,14-20,22-23H2,1-10H3/b24-13+,25-21+/t27-,28+/m0/s1
InChIKeyCOOKHCBIRVRYJD-OQZLVOSQSA-N
XLogP7.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one
CID 15726393
(6E,10E,12S,13S)-13-(2-hydroxyethyl)-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 10001862
(6E,10E,12S,13R)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 10007147
(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal
CID 10094370
(4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
CID 10413661
4-[(2R,4S,5E)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methoxyoxan-4-yl]butan-2-one
CID 10688693
(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
CID 11002866
[(E,4R,5S)-3,5-dimethyl-6-oxo-4-triethylsilyloxyoct-2-enyl] ethyl carbonate
CID 11603182
[(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooct-2-enyl] ethyl carbonate
CID 11749098
[(E,4R,5R)-3,5-dimethyl-6-oxo-4-triethylsilyloxyoct-2-enyl] ethyl carbonate
CID 12167526
[(E,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooct-2-enyl] ethyl carbonate
CID 12167530
[(E,4S,5S)-3,5-dimethyl-6-oxo-4-triethylsilyloxyoct-2-enyl] ethyl carbonate
CID 102175478

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
The IUPAC name of (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one (CID 135678176) is (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one.
What is the SMILES notation for (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
The canonical SMILES for (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one is COCOCC[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCCC(C)=O)OCOC.
What is the InChIKey of (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
The InChIKey is COOKHCBIRVRYJD-OQZLVOSQSA-N. The full InChI is InChI=1S/C29H56O6Si/c1-24(14-12-16-26(3)30)13-11-15-25(2)21-28(34-23-32-8)27(17-19-33-22-31-7)18-20-35-36(9,10)29(4,5)6/h13,21,27-28H,11-12,14-20,22-23H2,1-10H3/b24-13+,25-21+/t27-,28+/m0/s1.
What are the key properties of (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one?
(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one has a molecular weight of 528.85 g/mol, XLogP of 7.45, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one is sourced from PubChem (CID 135678176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).