tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C52H81NO8SSi — CID 59850481

IUPACtert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C52H81NO8SSi/c1-12-13-14-18-27-34-50(57-38-39-58-50)35-28-19-16-15-17-26-33-43(51(56,46(55)60-48(4,5)6)36-37-59-63(10,11)49(7,8)9)45(54)53-44(40(2)3)52(61-47(53)62,41-29-22-20-23-30-41)42-31-24-21-25-32-42/h20-26,29-33,40,43-44,56H,12-19,27-28,34-39H2,1-11H3/b33-26+/t43-,44+,51+/m1/s1
InChIKeyWYTQTOOLJWQERU-ADTOZUPVSA-N
MW908.37 g/mol
LogP12.20
Rot. Bonds24

About tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 59850481) has the molecular formula C52H81NO8SSi and a molecular weight of 908.37 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
PubChem CID59850481
Molecular FormulaC52H81NO8SSi
Molecular Weight908.37 g/mol
Exact Mass907.55
IUPAC Nametert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C52H81NO8SSi/c1-12-13-14-18-27-34-50(57-38-39-58-50)35-28-19-16-15-17-26-33-43(51(56,46(55)60-48(4,5)6)36-37-59-63(10,11)49(7,8)9)45(54)53-44(40(2)3)52(61-47(53)62,41-29-22-20-23-30-41)42-31-24-21-25-32-42/h20-26,29-33,40,43-44,56H,12-19,27-28,34-39H2,1-11H3/b33-26+/t43-,44+,51+/m1/s1
InChIKeyWYTQTOOLJWQERU-ADTOZUPVSA-N
XLogP12.20
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.37
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
The IUPAC name of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 59850481) is tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
The InChIKey is WYTQTOOLJWQERU-ADTOZUPVSA-N. The full InChI is InChI=1S/C52H81NO8SSi/c1-12-13-14-18-27-34-50(57-38-39-58-50)35-28-19-16-15-17-26-33-43(51(56,46(55)60-48(4,5)6)36-37-59-63(10,11)49(7,8)9)45(54)53-44(40(2)3)52(61-47(53)62,41-29-22-20-23-30-41)42-31-24-21-25-32-42/h20-26,29-33,40,43-44,56H,12-19,27-28,34-39H2,1-11H3/b33-26+/t43-,44+,51+/m1/s1.
What are the key properties of tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?
tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 908.37 g/mol, XLogP of 12.20, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 59850481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).