S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate

C23H39NO9S — CID 129015262

IUPACS-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCSC(C)=O)CC[C@H]1O2
InChIInChI=1S/C23H39NO9S/c1-16(25)24-19-18-5-6-23(31-18,21-20(19)32-22(3,4)33-21)15-30-12-11-28-8-7-27-9-10-29-13-14-34-17(2)26/h18-21H,5-15H2,1-4H3,(H,24,25)/t18-,19+,20-,21-,23-/m1/s1
InChIKeyOTSJFTVQDKPMEZ-AIDNLNPPSA-N
MW505.63 g/mol
LogP1.29
Rot. Bonds15

About S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate

S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate (PubChem CID 129015262) has the molecular formula C23H39NO9S and a molecular weight of 505.63 g/mol. Its IUPAC name is S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
PubChem CID129015262
Molecular FormulaC23H39NO9S
Molecular Weight505.63 g/mol
Exact Mass505.23
IUPAC NameS-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCSC(C)=O)CC[C@H]1O2
InChIInChI=1S/C23H39NO9S/c1-16(25)24-19-18-5-6-23(31-18,21-20(19)32-22(3,4)33-21)15-30-12-11-28-8-7-27-9-10-29-13-14-34-17(2)26/h18-21H,5-15H2,1-4H3,(H,24,25)/t18-,19+,20-,21-,23-/m1/s1
InChIKeyOTSJFTVQDKPMEZ-AIDNLNPPSA-N
XLogP1.29
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate (CID 129015262) is S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate is CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCSC(C)=O)CC[C@H]1O2.
What is the InChIKey of S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?
The InChIKey is OTSJFTVQDKPMEZ-AIDNLNPPSA-N. The full InChI is InChI=1S/C23H39NO9S/c1-16(25)24-19-18-5-6-23(31-18,21-20(19)32-22(3,4)33-21)15-30-12-11-28-8-7-27-9-10-29-13-14-34-17(2)26/h18-21H,5-15H2,1-4H3,(H,24,25)/t18-,19+,20-,21-,23-/m1/s1.
What are the key properties of S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?
S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate has a molecular weight of 505.63 g/mol, XLogP of 1.29, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-7-acetamido-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 129015262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).