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

C25H45NO12S — CID 129015358

IUPAC2-[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
SMILESCC(C)(C)OC(=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/C25H45NO12S/c1-23(2,3)38-22(27)26-19-18-7-8-25(35-18,21-20(19)36-24(4,5)37-21)17-33-14-13-31-10-9-30-11-12-32-15-16-34-39(6,28)29/h18-21H,7-17H2,1-6H3,(H,26,27)/t18-,19+,20-,21-,25-/m1/s1
InChIKeyVAHVTJJDXHVPNX-QNFRPBLGSA-N
MW583.70 g/mol
LogP1.37
Rot. Bonds16

About 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

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 (PubChem CID 129015358) has the molecular formula C25H45NO12S and a molecular weight of 583.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID129015358
Molecular FormulaC25H45NO12S
Molecular Weight583.70 g/mol
Exact Mass583.27
IUPAC Name2-[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
SMILESCC(C)(C)OC(=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/C25H45NO12S/c1-23(2,3)38-22(27)26-19-18-7-8-25(35-18,21-20(19)36-24(4,5)37-21)17-33-14-13-31-10-9-30-11-12-32-15-16-34-39(6,28)29/h18-21H,7-17H2,1-6H3,(H,26,27)/t18-,19+,20-,21-,25-/m1/s1
InChIKeyVAHVTJJDXHVPNX-QNFRPBLGSA-N
XLogP1.37
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 51.37
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-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=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)-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?
The InChIKey is VAHVTJJDXHVPNX-QNFRPBLGSA-N. The full InChI is InChI=1S/C25H45NO12S/c1-23(2,3)38-22(27)26-19-18-7-8-25(35-18,21-20(19)36-24(4,5)37-21)17-33-14-13-31-10-9-30-11-12-32-15-16-34-39(6,28)29/h18-21H,7-17H2,1-6H3,(H,26,27)/t18-,19+,20-,21-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.70 g/mol, XLogP of 1.37, 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-[[(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 is sourced from PubChem (CID 129015358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).