3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

C21H37NO12S — CID 129115275

IUPAC3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCCS(=O)(=O)O)(O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H37NO12S/c1-15(23)22-16-17-18(33-20(2,3)32-17)21(14-31-19(16)34-21)13-30-11-10-29-9-8-28-7-6-27-5-4-12-35(24,25)26/h16-19H,4-14H2,1-3H3,(H,22,23)(H,24,25,26)/t16-,17-,18-,19+,21+/m1/s1
InChIKeyKTMRARJCNKGSDA-TYZHSBRISA-N
MW527.59 g/mol
LogP-0.52
Rot. Bonds16

About 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 129115275) has the molecular formula C21H37NO12S and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
PubChem CID129115275
Molecular FormulaC21H37NO12S
Molecular Weight527.59 g/mol
Exact Mass527.20
IUPAC Name3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCCS(=O)(=O)O)(O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H37NO12S/c1-15(23)22-16-17-18(33-20(2,3)32-17)21(14-31-19(16)34-21)13-30-11-10-29-9-8-28-7-6-27-5-4-12-35(24,25)26/h16-19H,4-14H2,1-3H3,(H,22,23)(H,24,25,26)/t16-,17-,18-,19+,21+/m1/s1
InChIKeyKTMRARJCNKGSDA-TYZHSBRISA-N
XLogP-0.52
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (CID 129115275) is 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCCS(=O)(=O)O)(O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
The InChIKey is KTMRARJCNKGSDA-TYZHSBRISA-N. The full InChI is InChI=1S/C21H37NO12S/c1-15(23)22-16-17-18(33-20(2,3)32-17)21(14-31-19(16)34-21)13-30-11-10-29-9-8-28-7-6-27-5-4-12-35(24,25)26/h16-19H,4-14H2,1-3H3,(H,22,23)(H,24,25,26)/t16-,17-,18-,19+,21+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 527.59 g/mol, XLogP of -0.52, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 129115275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).