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

C24H43NO13S — CID 118510954

IUPAC2-[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
SMILESCC(C)(C)OC(=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/C24H43NO13S/c1-22(2,3)38-21(26)25-17-18-19(36-23(4,5)35-18)24(16-33-20(17)37-24)15-32-12-11-30-8-7-29-9-10-31-13-14-34-39(6,27)28/h17-20H,7-16H2,1-6H3,(H,25,26)/t17-,18-,19-,20+,24+/m1/s1
InChIKeyOASFLWAEGUIKLI-WRVPFMQZSA-N
MW585.67 g/mol
LogP0.57
Rot. Bonds16

About 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

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 (PubChem CID 118510954) has the molecular formula C24H43NO13S and a molecular weight of 585.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118510954
Molecular FormulaC24H43NO13S
Molecular Weight585.67 g/mol
Exact Mass585.25
IUPAC Name2-[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
SMILESCC(C)(C)OC(=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/C24H43NO13S/c1-22(2,3)38-21(26)25-17-18-19(36-23(4,5)35-18)24(16-33-20(17)37-24)15-32-12-11-30-8-7-29-9-10-31-13-14-34-39(6,27)28/h17-20H,7-16H2,1-6H3,(H,25,26)/t17-,18-,19-,20+,24+/m1/s1
InChIKeyOASFLWAEGUIKLI-WRVPFMQZSA-N
XLogP0.57
TPSA155.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=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)-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?
The InChIKey is OASFLWAEGUIKLI-WRVPFMQZSA-N. The full InChI is InChI=1S/C24H43NO13S/c1-22(2,3)38-21(26)25-17-18-19(36-23(4,5)35-18)24(16-33-20(17)37-24)15-32-12-11-30-8-7-29-9-10-31-13-14-34-39(6,27)28/h17-20H,7-16H2,1-6H3,(H,25,26)/t17-,18-,19-,20+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.67 g/mol, XLogP of 0.57, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118510954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).