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

C21H37NO12S — CID 118510852

IUPAC2-[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
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCOS(C)(=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(14-30-19(16)34-21)13-29-10-9-27-6-5-26-7-8-28-11-12-31-35(4,24)25/h16-19H,5-14H2,1-4H3,(H,22,23)/t16-,17-,18-,19+,21+/m1/s1
InChIKeyDRCUNLPIVQXZOP-TYZHSBRISA-N
MW527.59 g/mol
LogP-0.82
Rot. Bonds16

About 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

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 (PubChem CID 118510852) has the molecular formula C21H37NO12S and a molecular weight of 527.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118510852
Molecular FormulaC21H37NO12S
Molecular Weight527.59 g/mol
Exact Mass527.20
IUPAC Name2-[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
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCOS(C)(=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(14-30-19(16)34-21)13-29-10-9-27-6-5-26-7-8-28-11-12-31-35(4,24)25/h16-19H,5-14H2,1-4H3,(H,22,23)/t16-,17-,18-,19+,21+/m1/s1
InChIKeyDRCUNLPIVQXZOP-TYZHSBRISA-N
XLogP-0.82
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCOS(C)(=O)=O)(O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is DRCUNLPIVQXZOP-TYZHSBRISA-N. The full InChI is InChI=1S/C21H37NO12S/c1-15(23)22-16-17-18(33-20(2,3)32-17)21(14-30-19(16)34-21)13-29-10-9-27-6-5-26-7-8-28-11-12-31-35(4,24)25/h16-19H,5-14H2,1-4H3,(H,22,23)/t16-,17-,18-,19+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.59 g/mol, XLogP of -0.82, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118510852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).