methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate

C23H38O6SSi — CID 140807477

IUPACmethyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](CCS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C23H38O6SSi/c1-7-31(8-2,9-3)29-21-17(4)20(28-22(18(21)5)23(24)27-6)15-16-30(25,26)19-13-11-10-12-14-19/h10-14,17-18,20-22H,7-9,15-16H2,1-6H3/t17-,18-,20+,21-,22+/m1/s1
InChIKeyQOVUTPDMSVUUCP-MPAQAYSTSA-N
MW470.70 g/mol
LogP4.45
Rot. Bonds10

About methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate (PubChem CID 140807477) has the molecular formula C23H38O6SSi and a molecular weight of 470.70 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
PubChem CID140807477
Molecular FormulaC23H38O6SSi
Molecular Weight470.70 g/mol
Exact Mass470.22
IUPAC Namemethyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](CCS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C23H38O6SSi/c1-7-31(8-2,9-3)29-21-17(4)20(28-22(18(21)5)23(24)27-6)15-16-30(25,26)19-13-11-10-12-14-19/h10-14,17-18,20-22H,7-9,15-16H2,1-6H3/t17-,18-,20+,21-,22+/m1/s1
InChIKeyQOVUTPDMSVUUCP-MPAQAYSTSA-N
XLogP4.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate (CID 140807477) is methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](C(=O)OC)O[C@@H](CCS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
The InChIKey is QOVUTPDMSVUUCP-MPAQAYSTSA-N. The full InChI is InChI=1S/C23H38O6SSi/c1-7-31(8-2,9-3)29-21-17(4)20(28-22(18(21)5)23(24)27-6)15-16-30(25,26)19-13-11-10-12-14-19/h10-14,17-18,20-22H,7-9,15-16H2,1-6H3/t17-,18-,20+,21-,22+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate has a molecular weight of 470.70 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate is sourced from PubChem (CID 140807477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).