tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane

C38H58O5SSi2 — CID 23230131

IUPACtert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane
SMILESCOCO[C@@H]1C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/CO/C(O[Si](C(C)C)(C(C)C)C(C)C)=C/C1
InChIInChI=1S/C38H58O5SSi2/c1-30(2)46(31(3)4,32(5)6)42-36-25-24-33(41-29-39-11)21-17-14-15-20-27-38(10,43-45(12,13)37(7,8)9)35(26-28-40-36)44-34-22-18-16-19-23-34/h14-16,18-19,22-23,25-26,30-33H,24,28-29H2,1-13H3/b15-14-,35-26-,36-25-/t33-,38-/m1/s1
InChIKeyUQUFUPSVSDAKJK-XUMJKYJDSA-N
MW683.12 g/mol
LogP10.45
Rot. Bonds12

About tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane

tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane (PubChem CID 23230131) has the molecular formula C38H58O5SSi2 and a molecular weight of 683.12 g/mol. Its IUPAC name is tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane
PubChem CID23230131
Molecular FormulaC38H58O5SSi2
Molecular Weight683.12 g/mol
Exact Mass682.35
IUPAC Nametert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane
SMILESCOCO[C@@H]1C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/CO/C(O[Si](C(C)C)(C(C)C)C(C)C)=C/C1
InChIInChI=1S/C38H58O5SSi2/c1-30(2)46(31(3)4,32(5)6)42-36-25-24-33(41-29-39-11)21-17-14-15-20-27-38(10,43-45(12,13)37(7,8)9)35(26-28-40-36)44-34-22-18-16-19-23-34/h14-16,18-19,22-23,25-26,30-33H,24,28-29H2,1-13H3/b15-14-,35-26-,36-25-/t33-,38-/m1/s1
InChIKeyUQUFUPSVSDAKJK-XUMJKYJDSA-N
XLogP10.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.12
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane (CID 23230131) is tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane is COCO[C@@H]1C#C/C=C\C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/CO/C(O[Si](C(C)C)(C(C)C)C(C)C)=C/C1.
What is the InChIKey of tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane?
The InChIKey is UQUFUPSVSDAKJK-XUMJKYJDSA-N. The full InChI is InChI=1S/C38H58O5SSi2/c1-30(2)46(31(3)4,32(5)6)42-36-25-24-33(41-29-39-11)21-17-14-15-20-27-38(10,43-45(12,13)37(7,8)9)35(26-28-40-36)44-34-22-18-16-19-23-34/h14-16,18-19,22-23,25-26,30-33H,24,28-29H2,1-13H3/b15-14-,35-26-,36-25-/t33-,38-/m1/s1.
What are the key properties of tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane?
tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane has a molecular weight of 683.12 g/mol, XLogP of 10.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3Z,5R,8Z,12S,14Z)-12-(methoxymethoxy)-5-methyl-4-phenylsulfanyl-15-tri(propan-2-yl)silyloxy-1-oxacyclopentadeca-3,8,14-trien-6,10-diyn-5-yl]oxy]-dimethylsilane is sourced from PubChem (CID 23230131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).