(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one

C34H42O3Si — CID 138975810

IUPAC(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
SMILESCC[C@H]1C#CC#C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CCCCCCCCC(=O)O1
InChIInChI=1S/C34H42O3Si/c1-5-29-21-19-20-23-30(22-13-9-7-6-8-10-18-28-33(35)36-29)37-38(34(2,3)4,31-24-14-11-15-25-31)32-26-16-12-17-27-32/h11-17,22,24-27,29-30H,5-10,18,28H2,1-4H3/t29-,30-/m0/s1
InChIKeyRPSSIOATMXURTA-KYJUHHDHSA-N
MW526.79 g/mol
LogP6.56
Rot. Bonds5

About (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one

(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one (PubChem CID 138975810) has the molecular formula C34H42O3Si and a molecular weight of 526.79 g/mol. Its IUPAC name is (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one.

Molecular Properties

Compound Name(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
PubChem CID138975810
Molecular FormulaC34H42O3Si
Molecular Weight526.79 g/mol
Exact Mass526.29
IUPAC Name(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
SMILESCC[C@H]1C#CC#C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CCCCCCCCC(=O)O1
InChIInChI=1S/C34H42O3Si/c1-5-29-21-19-20-23-30(22-13-9-7-6-8-10-18-28-33(35)36-29)37-38(34(2,3)4,31-24-14-11-15-25-31)32-26-16-12-17-27-32/h11-17,22,24-27,29-30H,5-10,18,28H2,1-4H3/t29-,30-/m0/s1
InChIKeyRPSSIOATMXURTA-KYJUHHDHSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?
The IUPAC name of (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one (CID 138975810) is (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one.
What is the SMILES notation for (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?
The canonical SMILES for (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one is CC[C@H]1C#CC#C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=CCCCCCCCC(=O)O1.
What is the InChIKey of (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?
The InChIKey is RPSSIOATMXURTA-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H42O3Si/c1-5-29-21-19-20-23-30(22-13-9-7-6-8-10-18-28-33(35)36-29)37-38(34(2,3)4,31-24-14-11-15-25-31)32-26-16-12-17-27-32/h11-17,22,24-27,29-30H,5-10,18,28H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?
(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one has a molecular weight of 526.79 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one is sourced from PubChem (CID 138975810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).