methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

C29H56O5S2Si — CID 23253342

IUPACmethyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)CCC1([C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C29H56O5S2Si/c1-14-23-28(10,34-27(8,9)32-23)15-16-29(35-17-18-36-29)21(3)19-20(2)24(22(4)25(30)31-11)33-37(12,13)26(5,6)7/h20-24H,14-19H2,1-13H3/t20-,21+,22+,23+,24-,28-/m0/s1
InChIKeyQJDPZAQNCVJXII-GPORCEEXSA-N
MW576.98 g/mol
LogP8.12
Rot. Bonds12

About methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (PubChem CID 23253342) has the molecular formula C29H56O5S2Si and a molecular weight of 576.98 g/mol. Its IUPAC name is methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
PubChem CID23253342
Molecular FormulaC29H56O5S2Si
Molecular Weight576.98 g/mol
Exact Mass576.33
IUPAC Namemethyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)CCC1([C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C29H56O5S2Si/c1-14-23-28(10,34-27(8,9)32-23)15-16-29(35-17-18-36-29)21(3)19-20(2)24(22(4)25(30)31-11)33-37(12,13)26(5,6)7/h20-24H,14-19H2,1-13H3/t20-,21+,22+,23+,24-,28-/m0/s1
InChIKeyQJDPZAQNCVJXII-GPORCEEXSA-N
XLogP8.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.98
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-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-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-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-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (CID 23253342) is methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-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-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-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-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is CC[C@H]1OC(C)(C)O[C@@]1(C)CCC1([C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC)SCCS1.
What is the InChIKey of methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The InChIKey is QJDPZAQNCVJXII-GPORCEEXSA-N. The full InChI is InChI=1S/C29H56O5S2Si/c1-14-23-28(10,34-27(8,9)32-23)15-16-29(35-17-18-36-29)21(3)19-20(2)24(22(4)25(30)31-11)33-37(12,13)26(5,6)7/h20-24H,14-19H2,1-13H3/t20-,21+,22+,23+,24-,28-/m0/s1.
What are the key properties of methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate has a molecular weight of 576.98 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-[2-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is sourced from PubChem (CID 23253342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).