(5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol

C38H76O5Si3 — CID 11136231

IUPAC(5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol
SMILESCCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C#CC(O)/C=C\[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O5Si3/c1-17-18-19-20-21-22-26-35(43-46(15,16)38(8,9)10)34(40)30-28-32(39)27-29-33(42-45(13,14)37(5,6)7)25-23-24-31-41-44(11,12)36(2,3)4/h21-22,27,29,32-35,39-40H,17-20,23-26,31H2,1-16H3/b22-21-,29-27-/t32?,33-,34?,35+/m0/s1
InChIKeyWBOHPATZGDCGOV-QJRQXSLHSA-N
MW697.28 g/mol
LogP10.77
Rot. Bonds19

About (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol

(5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol (PubChem CID 11136231) has the molecular formula C38H76O5Si3 and a molecular weight of 697.28 g/mol. Its IUPAC name is (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol.

Molecular Properties

Compound Name(5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol
PubChem CID11136231
Molecular FormulaC38H76O5Si3
Molecular Weight697.28 g/mol
Exact Mass696.50
IUPAC Name(5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol
SMILESCCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C#CC(O)/C=C\[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O5Si3/c1-17-18-19-20-21-22-26-35(43-46(15,16)38(8,9)10)34(40)30-28-32(39)27-29-33(42-45(13,14)37(5,6)7)25-23-24-31-41-44(11,12)36(2,3)4/h21-22,27,29,32-35,39-40H,17-20,23-26,31H2,1-16H3/b22-21-,29-27-/t32?,33-,34?,35+/m0/s1
InChIKeyWBOHPATZGDCGOV-QJRQXSLHSA-N
XLogP10.77
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.28
LogP ≤ 510.77
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxydodec-6-ene-1,9-diol
CID 134837176
(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol
CID 134977613
(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol
CID 134977614
(Z,5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol
CID 11072522
(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol
CID 57311221
(3E,5Z,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltrideca-3,5-dien-1-yn-7-ol
CID 60106045
(7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltrideca-3,5-dien-1-yn-7-ol
CID 91153667
(6S)-6,10-bis[[tert-butyl(methyl)silyl]oxy]dec-4-en-1-yn-3-ol
CID 123175905
(5Z,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltrideca-3,5-dien-1-yn-7-ol
CID 173509104
(E)-1-trimethylsilyl-8-tri(propan-2-yl)silyloxytridec-5-en-1-yn-7-ol
CID 177269501
(E,4S,5R)-1,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]oct-6-en-2-yn-4-ol
CID 10720617
(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol
CID 10837454

Frequently Asked Questions

What is the IUPAC name of (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol?
The IUPAC name of (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol (CID 11136231) is (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol.
What is the SMILES notation for (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol?
The canonical SMILES for (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol is CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C#CC(O)/C=C\[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol?
The InChIKey is WBOHPATZGDCGOV-QJRQXSLHSA-N. The full InChI is InChI=1S/C38H76O5Si3/c1-17-18-19-20-21-22-26-35(43-46(15,16)38(8,9)10)34(40)30-28-32(39)27-29-33(42-45(13,14)37(5,6)7)25-23-24-31-41-44(11,12)36(2,3)4/h21-22,27,29,32-35,39-40H,17-20,23-26,31H2,1-16H3/b22-21-,29-27-/t32?,33-,34?,35+/m0/s1.
What are the key properties of (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol?
(5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol has a molecular weight of 697.28 g/mol, XLogP of 10.77, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z,12R,14Z)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,14-dien-9-yne-8,11-diol is sourced from PubChem (CID 11136231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).