methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate

C34H72O5S2Si3 — CID 71503866

IUPACmethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H72O5S2Si3/c1-18-27(26-37-42(12,13)31(2,3)4)29(39-44(16,17)33(8,9)10)25-34(40-22-23-41-34)21-19-20-28(24-30(35)36-11)38-43(14,15)32(5,6)7/h27-29H,18-26H2,1-17H3/t27-,28+,29-/m1/s1
InChIKeyOHZFSMUKNZCSGC-SSBOKUKZSA-N
MW709.34 g/mol
LogP11.11
Rot. Bonds17

About methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate

methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate (PubChem CID 71503866) has the molecular formula C34H72O5S2Si3 and a molecular weight of 709.34 g/mol. Its IUPAC name is methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate
PubChem CID71503866
Molecular FormulaC34H72O5S2Si3
Molecular Weight709.34 g/mol
Exact Mass708.41
IUPAC Namemethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H72O5S2Si3/c1-18-27(26-37-42(12,13)31(2,3)4)29(39-44(16,17)33(8,9)10)25-34(40-22-23-41-34)21-19-20-28(24-30(35)36-11)38-43(14,15)32(5,6)7/h27-29H,18-26H2,1-17H3/t27-,28+,29-/m1/s1
InChIKeyOHZFSMUKNZCSGC-SSBOKUKZSA-N
XLogP11.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.34
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate?
The IUPAC name of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate (CID 71503866) is methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate.
What is the SMILES notation for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate?
The canonical SMILES for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate is CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate?
The InChIKey is OHZFSMUKNZCSGC-SSBOKUKZSA-N. The full InChI is InChI=1S/C34H72O5S2Si3/c1-18-27(26-37-42(12,13)31(2,3)4)29(39-44(16,17)33(8,9)10)25-34(40-22-23-41-34)21-19-20-28(24-30(35)36-11)38-43(14,15)32(5,6)7/h27-29H,18-26H2,1-17H3/t27-,28+,29-/m1/s1.
What are the key properties of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate?
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate has a molecular weight of 709.34 g/mol, XLogP of 11.11, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-1,3-dithiolan-2-yl]hexanoate is sourced from PubChem (CID 71503866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).