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

C22H39NO11S — CID 129015260

IUPAC2-[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
SMILESCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCOS(C)(=O)=O)CC[C@H]1O2
InChIInChI=1S/C22H39NO11S/c1-16(24)23-18-17-5-6-22(32-17,20-19(18)33-21(2,3)34-20)15-30-12-11-28-8-7-27-9-10-29-13-14-31-35(4,25)26/h17-20H,5-15H2,1-4H3,(H,23,24)/t17-,18+,19-,20-,22-/m1/s1
InChIKeyPTWVAPHRYDDHDQ-AIYVTKCESA-N
MW525.62 g/mol
LogP-0.01
Rot. Bonds16

About 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

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 (PubChem CID 129015260) has the molecular formula C22H39NO11S and a molecular weight of 525.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID129015260
Molecular FormulaC22H39NO11S
Molecular Weight525.62 g/mol
Exact Mass525.22
IUPAC Name2-[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
SMILESCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCOS(C)(=O)=O)CC[C@H]1O2
InChIInChI=1S/C22H39NO11S/c1-16(24)23-18-17-5-6-22(32-17,20-19(18)33-21(2,3)34-20)15-30-12-11-28-8-7-27-9-10-29-13-14-31-35(4,25)26/h17-20H,5-15H2,1-4H3,(H,23,24)/t17-,18+,19-,20-,22-/m1/s1
InChIKeyPTWVAPHRYDDHDQ-AIYVTKCESA-N
XLogP-0.01
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[[(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 with MolForge

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Related Compounds

[(1R,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methyl trifluoromethanesulfonate
CID 118510940
N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]-2,2,2-trifluoroacetamide
CID 174154824
[(2S,3R,4S)-2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,5-dimethyl-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
CID 21574060
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
2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118510954
2-[2-[2-[2-[[4,4-Dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 123313351
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
2-[2-[2-[2-[[(1R,2R,6R,7S,8R)-4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 129015358
tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 129015359
N-[(1R,2R,6R,7S,8R)-1-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]acetamide
CID 129015426
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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCOS(C)(=O)=O)CC[C@H]1O2.
What is the InChIKey of 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?
The InChIKey is PTWVAPHRYDDHDQ-AIYVTKCESA-N. The full InChI is InChI=1S/C22H39NO11S/c1-16(24)23-18-17-5-6-22(32-17,20-19(18)33-21(2,3)34-20)15-30-12-11-28-8-7-27-9-10-29-13-14-31-35(4,25)26/h17-20H,5-15H2,1-4H3,(H,23,24)/t17-,18+,19-,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 525.62 g/mol, XLogP of -0.01, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129015260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).