methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

C30H62O4S2Si2 — CID 23253282

IUPACmethyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C1(CC[C@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1
InChIInChI=1S/C30H62O4S2Si2/c1-22(21-33-37(12,13)28(5,6)7)16-17-30(35-18-19-36-30)24(3)20-23(2)26(25(4)27(31)32-11)34-38(14,15)29(8,9)10/h22-26H,16-21H2,1-15H3/t22-,23-,24+,25+,26-/m0/s1
InChIKeyRJANDADZTBMMPP-DQUFFZNGSA-N
MW607.13 g/mol
LogP9.46
Rot. Bonds14

About methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (PubChem CID 23253282) has the molecular formula C30H62O4S2Si2 and a molecular weight of 607.13 g/mol. Its IUPAC name is methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
PubChem CID23253282
Molecular FormulaC30H62O4S2Si2
Molecular Weight607.13 g/mol
Exact Mass606.36
IUPAC Namemethyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C1(CC[C@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1
InChIInChI=1S/C30H62O4S2Si2/c1-22(21-33-37(12,13)28(5,6)7)16-17-30(35-18-19-36-30)24(3)20-23(2)26(25(4)27(31)32-11)34-38(14,15)29(8,9)10/h22-26H,16-21H2,1-15H3/t22-,23-,24+,25+,26-/m0/s1
InChIKeyRJANDADZTBMMPP-DQUFFZNGSA-N
XLogP9.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The IUPAC name of methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (CID 23253282) is methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is COC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C1(CC[C@H](C)CO[Si](C)(C)C(C)(C)C)SCCS1.
What is the InChIKey of methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The InChIKey is RJANDADZTBMMPP-DQUFFZNGSA-N. The full InChI is InChI=1S/C30H62O4S2Si2/c1-22(21-33-37(12,13)28(5,6)7)16-17-30(35-18-19-36-30)24(3)20-23(2)26(25(4)27(31)32-11)34-38(14,15)29(8,9)10/h22-26H,16-21H2,1-15H3/t22-,23-,24+,25+,26-/m0/s1.
What are the key properties of methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate has a molecular weight of 607.13 g/mol, XLogP of 9.46, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is sourced from PubChem (CID 23253282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).