tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane

C35H52O3SSi2 — CID 11114717

IUPACtert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane
SMILESCC(C)[Si](O/C1=C/CC#C/C=C\C#CC(C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/CO1)(C(C)C)C(C)C
InChIInChI=1S/C35H52O3SSi2/c1-28(2)41(29(3)4,30(5)6)37-33-24-20-15-13-14-16-21-26-35(10,38-40(11,12)34(7,8)9)32(25-27-36-33)39-31-22-18-17-19-23-31/h14,16-19,22-25,28-30H,20,27H2,1-12H3/b16-14-,32-25-,33-24+
InChIKeyLCRWIDKZAQZCFA-LPPNGCJFSA-N
MW609.04 g/mol
LogP10.46
Rot. Bonds9

About tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane

tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane (PubChem CID 11114717) has the molecular formula C35H52O3SSi2 and a molecular weight of 609.04 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane
PubChem CID11114717
Molecular FormulaC35H52O3SSi2
Molecular Weight609.04 g/mol
Exact Mass608.32
IUPAC Nametert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane
SMILESCC(C)[Si](O/C1=C/CC#C/C=C\C#CC(C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/CO1)(C(C)C)C(C)C
InChIInChI=1S/C35H52O3SSi2/c1-28(2)41(29(3)4,30(5)6)37-33-24-20-15-13-14-16-21-26-35(10,38-40(11,12)34(7,8)9)32(25-27-36-33)39-31-22-18-17-19-23-31/h14,16-19,22-25,28-30H,20,27H2,1-12H3/b16-14-,32-25-,33-24+
InChIKeyLCRWIDKZAQZCFA-LPPNGCJFSA-N
XLogP10.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.04
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane (CID 11114717) is tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane is CC(C)[Si](O/C1=C/CC#C/C=C\C#CC(C)(O[Si](C)(C)C(C)(C)C)/C(Sc2ccccc2)=C/CO1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane?
The InChIKey is LCRWIDKZAQZCFA-LPPNGCJFSA-N. The full InChI is InChI=1S/C35H52O3SSi2/c1-28(2)41(29(3)4,30(5)6)37-33-24-20-15-13-14-16-21-26-35(10,38-40(11,12)34(7,8)9)32(25-27-36-33)39-31-22-18-17-19-23-31/h14,16-19,22-25,28-30H,20,27H2,1-12H3/b16-14-,32-25-,33-24+.
What are the key properties of tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane?
tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane has a molecular weight of 609.04 g/mol, XLogP of 10.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(3Z,8Z,13E)-5-methyl-4-phenylsulfanyl-14-tri(propan-2-yl)silyloxy-1-oxacyclotetradeca-3,8,13-trien-6,10-diyn-5-yl]oxy]silane is sourced from PubChem (CID 11114717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).