(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile

C21H39NO4Si — CID 134947469

IUPAC(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile
SMILESCOCO[C@](C)(/C=C/[C@H](O)C/C=C\C#N)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H39NO4Si/c1-17(2)27(18(3)4,19(5)6)26-15-21(7,25-16-24-8)13-12-20(23)11-9-10-14-22/h9-10,12-13,17-20,23H,11,15-16H2,1-8H3/b10-9-,13-12+/t20-,21-/m1/s1
InChIKeyNHVATBGZKHMSOP-COGJCVOYSA-N
MW397.63 g/mol
LogP4.94
Rot. Bonds13

About (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile

(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile (PubChem CID 134947469) has the molecular formula C21H39NO4Si and a molecular weight of 397.63 g/mol. Its IUPAC name is (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile.

Molecular Properties

Compound Name(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile
PubChem CID134947469
Molecular FormulaC21H39NO4Si
Molecular Weight397.63 g/mol
Exact Mass397.26
IUPAC Name(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile
SMILESCOCO[C@](C)(/C=C/[C@H](O)C/C=C\C#N)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H39NO4Si/c1-17(2)27(18(3)4,19(5)6)26-15-21(7,25-16-24-8)13-12-20(23)11-9-10-14-22/h9-10,12-13,17-20,23H,11,15-16H2,1-8H3/b10-9-,13-12+/t20-,21-/m1/s1
InChIKeyNHVATBGZKHMSOP-COGJCVOYSA-N
XLogP4.94
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(4R,5E,7S)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 134939182
(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
(2E,4S,5S,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol
CID 10484147
(2E,4R,5S,6E)-1-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)octa-2,6-dien-4-ol
CID 10686922
(2E,4R,5S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)octa-2,6-dien-4-ol
CID 10781709
(2E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)-4-methylhepta-2,6-dien-1-ol
CID 11187548
(4R,5E,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-(2-methoxyethoxymethoxy)-7-methyldeca-1,5,9-trien-4-ol
CID 11292529
(3R,4S,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol
CID 11405736
(4R,5E,7R)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 11417430
(2E,4S,5R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-ol
CID 101677613
(3R,4R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-4-methylhepta-1,5-dien-4-ol
CID 102360583
(4R,7R)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 177384026

Frequently Asked Questions

What is the IUPAC name of (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile?
The IUPAC name of (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile (CID 134947469) is (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile.
What is the SMILES notation for (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile?
The canonical SMILES for (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile is COCO[C@](C)(/C=C/[C@H](O)C/C=C\C#N)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile?
The InChIKey is NHVATBGZKHMSOP-COGJCVOYSA-N. The full InChI is InChI=1S/C21H39NO4Si/c1-17(2)27(18(3)4,19(5)6)26-15-21(7,25-16-24-8)13-12-20(23)11-9-10-14-22/h9-10,12-13,17-20,23H,11,15-16H2,1-8H3/b10-9-,13-12+/t20-,21-/m1/s1.
What are the key properties of (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile?
(2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile has a molecular weight of 397.63 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,6E,8R)-5-hydroxy-8-(methoxymethoxy)-8-methyl-9-tri(propan-2-yl)silyloxynona-2,6-dienenitrile is sourced from PubChem (CID 134947469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).