(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one

C33H50O3Si — CID 134839118

IUPAC(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one
SMILESCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C33H50O3Si/c1-5-6-7-8-9-10-11-12-13-20-25-31(30-26-27-32(34)35-30)36-37(33(2,3)4,28-21-16-14-17-22-28)29-23-18-15-19-24-29/h14-19,21-24,30-31H,5-13,20,25-27H2,1-4H3/t30-,31-/m0/s1
InChIKeyDPWGKUFLBYVVGR-CONSDPRKSA-N
MW522.85 g/mol
LogP7.95
Rot. Bonds16

About (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one

(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one (PubChem CID 134839118) has the molecular formula C33H50O3Si and a molecular weight of 522.85 g/mol. Its IUPAC name is (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one
PubChem CID134839118
Molecular FormulaC33H50O3Si
Molecular Weight522.85 g/mol
Exact Mass522.35
IUPAC Name(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one
SMILESCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C33H50O3Si/c1-5-6-7-8-9-10-11-12-13-20-25-31(30-26-27-32(34)35-30)36-37(33(2,3)4,28-21-16-14-17-22-28)29-23-18-15-19-24-29/h14-19,21-24,30-31H,5-13,20,25-27H2,1-4H3/t30-,31-/m0/s1
InChIKeyDPWGKUFLBYVVGR-CONSDPRKSA-N
XLogP7.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one (CID 134839118) is (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one is CCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one?
The InChIKey is DPWGKUFLBYVVGR-CONSDPRKSA-N. The full InChI is InChI=1S/C33H50O3Si/c1-5-6-7-8-9-10-11-12-13-20-25-31(30-26-27-32(34)35-30)36-37(33(2,3)4,28-21-16-14-17-22-28)29-23-18-15-19-24-29/h14-19,21-24,30-31H,5-13,20,25-27H2,1-4H3/t30-,31-/m0/s1.
What are the key properties of (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one?
(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one has a molecular weight of 522.85 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one is sourced from PubChem (CID 134839118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).