methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

C33H63NO6SSi — CID 10875916

IUPACmethyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCC[C@H](C[C@@H](O)[C@H](CCCCCC)C(=O)N1C(=S)OC[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H63NO6SSi/c1-9-11-13-15-16-17-18-19-20-22-26(40-42(7,8)33(3,4)5)24-29(35)27(23-21-14-12-10-2)30(36)34-28(31(37)38-6)25-39-32(34)41/h26-29,35H,9-25H2,1-8H3/t26-,27+,28-,29-/m1/s1
InChIKeyRFCJAXGIYPJUNS-VJLHXPKFSA-N
MW630.02 g/mol
LogP8.32
Rot. Bonds22

About methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (PubChem CID 10875916) has the molecular formula C33H63NO6SSi and a molecular weight of 630.02 g/mol. Its IUPAC name is methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
PubChem CID10875916
Molecular FormulaC33H63NO6SSi
Molecular Weight630.02 g/mol
Exact Mass629.41
IUPAC Namemethyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCC[C@H](C[C@@H](O)[C@H](CCCCCC)C(=O)N1C(=S)OC[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H63NO6SSi/c1-9-11-13-15-16-17-18-19-20-22-26(40-42(7,8)33(3,4)5)24-29(35)27(23-21-14-12-10-2)30(36)34-28(31(37)38-6)25-39-32(34)41/h26-29,35H,9-25H2,1-8H3/t26-,27+,28-,29-/m1/s1
InChIKeyRFCJAXGIYPJUNS-VJLHXPKFSA-N
XLogP8.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.02
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (CID 10875916) is methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCC[C@H](C[C@@H](O)[C@H](CCCCCC)C(=O)N1C(=S)OC[C@@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The InChIKey is RFCJAXGIYPJUNS-VJLHXPKFSA-N. The full InChI is InChI=1S/C33H63NO6SSi/c1-9-11-13-15-16-17-18-19-20-22-26(40-42(7,8)33(3,4)5)24-29(35)27(23-21-14-12-10-2)30(36)34-28(31(37)38-6)25-39-32(34)41/h26-29,35H,9-25H2,1-8H3/t26-,27+,28-,29-/m1/s1.
What are the key properties of methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate has a molecular weight of 630.02 g/mol, XLogP of 8.32, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-[(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 10875916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).