(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol

C21H40O5Si — CID 11292529

IUPAC(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol
SMILESC=CC[C@@H](O)/C=C/[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C=C)OCOCCOC
InChIInChI=1S/C21H40O5Si/c1-10-12-18(22)13-14-21(6,26-27(8,9)20(3,4)5)19(11-2)25-17-24-16-15-23-7/h10-11,13-14,18-19,22H,1-2,12,15-17H2,3-9H3/b14-13+/t18-,19-,21+/m1/s1
InChIKeyWPEHVESFOSGFNI-LLQBNWHXSA-N
MW400.63 g/mol
LogP4.45
Rot. Bonds14

About (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol

(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol (PubChem CID 11292529) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol.

Molecular Properties

Compound Name(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol
PubChem CID11292529
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol
SMILESC=CC[C@@H](O)/C=C/[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C=C)OCOCCOC
InChIInChI=1S/C21H40O5Si/c1-10-12-18(22)13-14-21(6,26-27(8,9)20(3,4)5)19(11-2)25-17-24-16-15-23-7/h10-11,13-14,18-19,22H,1-2,12,15-17H2,3-9H3/b14-13+/t18-,19-,21+/m1/s1
InChIKeyWPEHVESFOSGFNI-LLQBNWHXSA-N
XLogP4.45
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
CID 11748235
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
CID 46197056
(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-en-1-ol
CID 134842571
(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)hex-4-en-1-ol
CID 134863284
(4R,5E,7S)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 134939182
(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile
CID 134947469
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol
CID 145927273
2-(tert-Butyl-dimethyl-silanyloxy)-dodeca-4,10-dien-6-ol
CID 145927284
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-11-methyl-dodeca-4,10-dien-6-ol
CID 145927286
(1E,3S,4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol
CID 10051128

Frequently Asked Questions

What is the IUPAC name of (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol?
The IUPAC name of (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol (CID 11292529) is (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol.
What is the SMILES notation for (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol?
The canonical SMILES for (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol is C=CC[C@@H](O)/C=C/[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C=C)OCOCCOC.
What is the InChIKey of (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol?
The InChIKey is WPEHVESFOSGFNI-LLQBNWHXSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-12-18(22)13-14-21(6,26-27(8,9)20(3,4)5)19(11-2)25-17-24-16-15-23-7/h10-11,13-14,18-19,22H,1-2,12,15-17H2,3-9H3/b14-13+/t18-,19-,21+/m1/s1.
What are the key properties of (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol?
(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol has a molecular weight of 400.63 g/mol, XLogP of 4.45, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol is sourced from PubChem (CID 11292529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).