N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide

C39H63NO4Si — CID 147924437

IUPACN-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(C)=O
InChIInChI=1S/C39H63NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-36-37(44-39(6,7)43-36)35(40-32(2)41)31-42-45(38(3,4)5,33-26-21-19-22-27-33)34-28-23-20-24-29-34/h19-24,26-29,35-37H,8-18,25,30-31H2,1-7H3,(H,40,41)/t35-,36+,37-/m0/s1
InChIKeyIIQRBNIAZAHTPA-QOEXFKEZSA-N
MW638.02 g/mol
LogP8.68
Rot. Bonds20

About N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide

N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide (PubChem CID 147924437) has the molecular formula C39H63NO4Si and a molecular weight of 638.02 g/mol. Its IUPAC name is N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide
PubChem CID147924437
Molecular FormulaC39H63NO4Si
Molecular Weight638.02 g/mol
Exact Mass637.45
IUPAC NameN-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(C)=O
InChIInChI=1S/C39H63NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-36-37(44-39(6,7)43-36)35(40-32(2)41)31-42-45(38(3,4)5,33-26-21-19-22-27-33)34-28-23-20-24-29-34/h19-24,26-29,35-37H,8-18,25,30-31H2,1-7H3,(H,40,41)/t35-,36+,37-/m0/s1
InChIKeyIIQRBNIAZAHTPA-QOEXFKEZSA-N
XLogP8.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.02
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide (CID 147924437) is N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(C)=O.
What is the InChIKey of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide?
The InChIKey is IIQRBNIAZAHTPA-QOEXFKEZSA-N. The full InChI is InChI=1S/C39H63NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-36-37(44-39(6,7)43-36)35(40-32(2)41)31-42-45(38(3,4)5,33-26-21-19-22-27-33)34-28-23-20-24-29-34/h19-24,26-29,35-37H,8-18,25,30-31H2,1-7H3,(H,40,41)/t35-,36+,37-/m0/s1.
What are the key properties of N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide?
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide has a molecular weight of 638.02 g/mol, XLogP of 8.68, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide is sourced from PubChem (CID 147924437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).