(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol

C33H42O2Si — CID 10553404

IUPAC(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol
SMILESC=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H42O2Si/c1-6-8-9-10-11-12-15-22-29(34)23-20-21-24-30(7-2)35-36(33(3,4)5,31-25-16-13-17-26-31)32-27-18-14-19-28-32/h7,13-19,22,25-30,34H,2,6,8-12H2,1,3-5H3/b22-15-/t29-,30+/m0/s1
InChIKeyQHUZARVHXDCBPD-ZLODHHJQSA-N
MW498.78 g/mol
LogP6.40
Rot. Bonds12

About (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol

(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol (PubChem CID 10553404) has the molecular formula C33H42O2Si and a molecular weight of 498.78 g/mol. Its IUPAC name is (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol.

Molecular Properties

Compound Name(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol
PubChem CID10553404
Molecular FormulaC33H42O2Si
Molecular Weight498.78 g/mol
Exact Mass498.30
IUPAC Name(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol
SMILESC=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H42O2Si/c1-6-8-9-10-11-12-15-22-29(34)23-20-21-24-30(7-2)35-36(33(3,4)5,31-25-16-13-17-26-31)32-27-18-14-19-28-32/h7,13-19,22,25-30,34H,2,6,8-12H2,1,3-5H3/b22-15-/t29-,30+/m0/s1
InChIKeyQHUZARVHXDCBPD-ZLODHHJQSA-N
XLogP6.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol 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

(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619
N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 140525745
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
(E,2R)-N-benzyl-2-[tert-butyl(diphenyl)silyl]oxynon-3-en-1-imine
CID 134870970
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
tert-butyl-[1-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-yl]oxy-diphenylsilane;tert-butyl-chloro-diphenylsilane;1-[6-[tert-butyl(diphenyl)silyl]oxyhexoxy]-3-[(Z)-octadec-9-enoxy]propan-2-ol
CID 159347963
(E,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxytridec-3-en-7-yne-5,6-diol
CID 135030913
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine
CID 71619847
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol?
The IUPAC name of (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol (CID 10553404) is (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol.
What is the SMILES notation for (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol?
The canonical SMILES for (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol is C=C[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol?
The InChIKey is QHUZARVHXDCBPD-ZLODHHJQSA-N. The full InChI is InChI=1S/C33H42O2Si/c1-6-8-9-10-11-12-15-22-29(34)23-20-21-24-30(7-2)35-36(33(3,4)5,31-25-16-13-17-26-31)32-27-18-14-19-28-32/h7,13-19,22,25-30,34H,2,6,8-12H2,1,3-5H3/b22-15-/t29-,30+/m0/s1.
What are the key properties of (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol?
(3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol has a molecular weight of 498.78 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9Z)-3-[tert-butyl(diphenyl)silyl]oxyheptadeca-1,9-dien-4,6-diyn-8-ol is sourced from PubChem (CID 10553404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).