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

C21H37NO12S — CID 129115274

IUPAC2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid
SMILESCOCCOCCOCCOCC(CS(=O)(=O)O)[C@@]12CO[C@@H](O1)[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C21H37NO12S/c1-14(23)22-16-17-18(33-20(2,3)32-17)21(13-31-19(16)34-21)15(12-35(24,25)26)11-30-10-9-29-8-7-28-6-5-27-4/h15-19H,5-13H2,1-4H3,(H,22,23)(H,24,25,26)/t15?,16-,17-,18-,19+,21-/m1/s1
InChIKeyHNQQIAWJKTZPOH-BXQPMBPESA-N
MW527.59 g/mol
LogP-0.66
Rot. Bonds15

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

2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 129115274) has the molecular formula C21H37NO12S and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid
PubChem CID129115274
Molecular FormulaC21H37NO12S
Molecular Weight527.59 g/mol
Exact Mass527.20
IUPAC Name2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid
SMILESCOCCOCCOCCOCC(CS(=O)(=O)O)[C@@]12CO[C@@H](O1)[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C21H37NO12S/c1-14(23)22-16-17-18(33-20(2,3)32-17)21(13-31-19(16)34-21)15(12-35(24,25)26)11-30-10-9-29-8-7-28-6-5-27-4/h15-19H,5-13H2,1-4H3,(H,22,23)(H,24,25,26)/t15?,16-,17-,18-,19+,21-/m1/s1
InChIKeyHNQQIAWJKTZPOH-BXQPMBPESA-N
XLogP-0.66
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 5-0.66
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 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid with MolForge

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Related Compounds

2-[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]ethyl methanesulfonate
CID 118510852
S-[2-[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]ethyl] ethanethioate
CID 118510989
S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
CID 123791618
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 methanesulfonate
CID 129015260
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid?
The IUPAC name of 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid (CID 129115274) is 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid is COCCOCCOCCOCC(CS(=O)(=O)O)[C@@]12CO[C@@H](O1)[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid?
The InChIKey is HNQQIAWJKTZPOH-BXQPMBPESA-N. The full InChI is InChI=1S/C21H37NO12S/c1-14(23)22-16-17-18(33-20(2,3)32-17)21(13-31-19(16)34-21)15(12-35(24,25)26)11-30-10-9-29-8-7-28-6-5-27-4/h15-19H,5-13H2,1-4H3,(H,22,23)(H,24,25,26)/t15?,16-,17-,18-,19+,21-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid?
2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 527.59 g/mol, XLogP of -0.66, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 129115274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).