tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate

C33H65NO5Si — CID 11556092

IUPACtert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H65NO5Si/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(39-40(10,11)32(5,6)7)29(28-26-36-33(8,9)37-28)34-30(35)38-31(2,3)4/h24-25,27-29H,12-23,26H2,1-11H3,(H,34,35)/b25-24+/t27-,28-,29-/m1/s1
InChIKeyVFQYWFUCLOCXEM-IRXPDKOGSA-N
MW583.97 g/mol
LogP9.68
Rot. Bonds18

About tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate

tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate (PubChem CID 11556092) has the molecular formula C33H65NO5Si and a molecular weight of 583.97 g/mol. Its IUPAC name is tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate
PubChem CID11556092
Molecular FormulaC33H65NO5Si
Molecular Weight583.97 g/mol
Exact Mass583.46
IUPAC Nametert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H65NO5Si/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(39-40(10,11)32(5,6)7)29(28-26-36-33(8,9)37-28)34-30(35)38-31(2,3)4/h24-25,27-29H,12-23,26H2,1-11H3,(H,34,35)/b25-24+/t27-,28-,29-/m1/s1
InChIKeyVFQYWFUCLOCXEM-IRXPDKOGSA-N
XLogP9.68
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.97
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate (CID 11556092) is tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate?
The InChIKey is VFQYWFUCLOCXEM-IRXPDKOGSA-N. The full InChI is InChI=1S/C33H65NO5Si/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(39-40(10,11)32(5,6)7)29(28-26-36-33(8,9)37-28)34-30(35)38-31(2,3)4/h24-25,27-29H,12-23,26H2,1-11H3,(H,34,35)/b25-24+/t27-,28-,29-/m1/s1.
What are the key properties of tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate?
tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate has a molecular weight of 583.97 g/mol, XLogP of 9.68, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-enyl]carbamate is sourced from PubChem (CID 11556092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).