tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane

C35H62O3Si2 — CID 10507587

IUPACtert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane
SMILESCOCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(CCO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C35H62O3Si2/c1-27(2)40(28(3)4,29(5)6)25-19-17-16-18-20-33(37-26-36-13)32-22-21-30(7)31(35(32,11)12)23-24-38-39(14,15)34(8,9)10/h16-17,27-29,32-33H,21-24,26H2,1-15H3/b17-16-/t32-,33+/m0/s1
InChIKeyGCRFCIXCVZICDZ-XFXDHMIVSA-N
MW587.05 g/mol
LogP9.92
Rot. Bonds11

About tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane (PubChem CID 10507587) has the molecular formula C35H62O3Si2 and a molecular weight of 587.05 g/mol. Its IUPAC name is tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane
PubChem CID10507587
Molecular FormulaC35H62O3Si2
Molecular Weight587.05 g/mol
Exact Mass586.42
IUPAC Nametert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane
SMILESCOCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(CCO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C35H62O3Si2/c1-27(2)40(28(3)4,29(5)6)25-19-17-16-18-20-33(37-26-36-13)32-22-21-30(7)31(35(32,11)12)23-24-38-39(14,15)34(8,9)10/h16-17,27-29,32-33H,21-24,26H2,1-15H3/b17-16-/t32-,33+/m0/s1
InChIKeyGCRFCIXCVZICDZ-XFXDHMIVSA-N
XLogP9.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane (CID 10507587) is tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane is COCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(CCO[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane?
The InChIKey is GCRFCIXCVZICDZ-XFXDHMIVSA-N. The full InChI is InChI=1S/C35H62O3Si2/c1-27(2)40(28(3)4,29(5)6)25-19-17-16-18-20-33(37-26-36-13)32-22-21-30(7)31(35(32,11)12)23-24-38-39(14,15)34(8,9)10/h16-17,27-29,32-33H,21-24,26H2,1-15H3/b17-16-/t32-,33+/m0/s1.
What are the key properties of tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane has a molecular weight of 587.05 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(5R)-5-[(Z,1S)-1-(methoxymethoxy)-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 10507587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).