(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one

C25H30O3SSi — CID 11761950

IUPAC(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one
SMILESCC1(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCC(=O)OC/C=C/1Sc1ccccc1
InChIInChI=1S/C25H30O3SSi/c1-24(2,3)30(5,6)28-25(4)19-14-9-7-8-13-17-23(26)27-20-18-22(25)29-21-15-11-10-12-16-21/h7,9-12,15-16,18H,17,20H2,1-6H3/b9-7-,22-18-
InChIKeyILEPSPASDDBCQR-ZNWHPYOJSA-N
MW438.67 g/mol
LogP5.95
Rot. Bonds4

About (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one

(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one (PubChem CID 11761950) has the molecular formula C25H30O3SSi and a molecular weight of 438.67 g/mol. Its IUPAC name is (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one.

Molecular Properties

Compound Name(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one
PubChem CID11761950
Molecular FormulaC25H30O3SSi
Molecular Weight438.67 g/mol
Exact Mass438.17
IUPAC Name(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one
SMILESCC1(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCC(=O)OC/C=C/1Sc1ccccc1
InChIInChI=1S/C25H30O3SSi/c1-24(2,3)30(5,6)28-25(4)19-14-9-7-8-13-17-23(26)27-20-18-22(25)29-21-15-11-10-12-16-21/h7,9-12,15-16,18H,17,20H2,1-6H3/b9-7-,22-18-
InChIKeyILEPSPASDDBCQR-ZNWHPYOJSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 55.95
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 (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one?
The IUPAC name of (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one (CID 11761950) is (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one.
What is the SMILES notation for (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one?
The canonical SMILES for (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one is CC1(O[Si](C)(C)C(C)(C)C)C#C/C=C\C#CCC(=O)OC/C=C/1Sc1ccccc1.
What is the InChIKey of (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one?
The InChIKey is ILEPSPASDDBCQR-ZNWHPYOJSA-N. The full InChI is InChI=1S/C25H30O3SSi/c1-24(2,3)30(5,6)28-25(4)19-14-9-7-8-13-17-23(26)27-20-18-22(25)29-21-15-11-10-12-16-21/h7,9-12,15-16,18H,17,20H2,1-6H3/b9-7-,22-18-.
What are the key properties of (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one?
(6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one has a molecular weight of 438.67 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-11-phenylsulfanyl-1-oxacyclotrideca-6,11-dien-4,8-diyn-2-one is sourced from PubChem (CID 11761950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).