(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol

C18H36O5Si — CID 11405736

IUPAC(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol
SMILESC=C[C@@H](OCOCCOC)[C@@](C)(O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O5Si/c1-9-16(22-15-21-14-13-20-6)18(5,19)11-10-12-23-24(7,8)17(2,3)4/h9-11,16,19H,1,12-15H2,2-8H3/b11-10+/t16-,18+/m1/s1
InChIKeyMZGUCSLPUAIGET-LELNBSJKSA-N
MW360.57 g/mol
LogP3.51
Rot. Bonds12

About (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol

(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol (PubChem CID 11405736) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol
PubChem CID11405736
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol
SMILESC=C[C@@H](OCOCCOC)[C@@](C)(O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O5Si/c1-9-16(22-15-21-14-13-20-6)18(5,19)11-10-12-23-24(7,8)17(2,3)4/h9-11,16,19H,1,12-15H2,2-8H3/b11-10+/t16-,18+/m1/s1
InChIKeyMZGUCSLPUAIGET-LELNBSJKSA-N
XLogP3.51
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.51
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
(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
(2E,4R,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol
CID 10394255
(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol
CID 10459091

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol?
The IUPAC name of (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol (CID 11405736) is (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol.
What is the SMILES notation for (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol?
The canonical SMILES for (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol is C=C[C@@H](OCOCCOC)[C@@](C)(O)/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol?
The InChIKey is MZGUCSLPUAIGET-LELNBSJKSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-9-16(22-15-21-14-13-20-6)18(5,19)11-10-12-23-24(7,8)17(2,3)4/h9-11,16,19H,1,12-15H2,2-8H3/b11-10+/t16-,18+/m1/s1.
What are the key properties of (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol?
(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol has a molecular weight of 360.57 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol is sourced from PubChem (CID 11405736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).