2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone

C33H58N2O14Si — CID 101157149

IUPAC2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
SMILESCC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC([C@H]2OCC(=O)N2CCOCCOCCOCC2)[C@H](OCC(=O)N2CCOCCOCCOCC2)[C@H]1O3
InChIInChI=1S/C33H58N2O14Si/c1-33(2,3)50(4,5)49-31-29-26(44-22-24(36)34-6-10-38-14-18-42-19-15-39-11-7-34)28-27(30(31)48-32(46-28)47-29)45-23-25(37)35-8-12-40-16-20-43-21-17-41-13-9-35/h26-32H,6-23H2,1-5H3/t26-,27+,28?,29+,30-,31?,32?
InChIKeyPRVQCRTVCHDITF-JHFPIRSBSA-N
MW734.91 g/mol
LogP0.41
Rot. Bonds8

About 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone

2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone (PubChem CID 101157149) has the molecular formula C33H58N2O14Si and a molecular weight of 734.91 g/mol. Its IUPAC name is 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
PubChem CID101157149
Molecular FormulaC33H58N2O14Si
Molecular Weight734.91 g/mol
Exact Mass734.37
IUPAC Name2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
SMILESCC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC([C@H]2OCC(=O)N2CCOCCOCCOCC2)[C@H](OCC(=O)N2CCOCCOCCOCC2)[C@H]1O3
InChIInChI=1S/C33H58N2O14Si/c1-33(2,3)50(4,5)49-31-29-26(44-22-24(36)34-6-10-38-14-18-42-19-15-39-11-7-34)28-27(30(31)48-32(46-28)47-29)45-23-25(37)35-8-12-40-16-20-43-21-17-41-13-9-35/h26-32H,6-23H2,1-5H3/t26-,27+,28?,29+,30-,31?,32?
InChIKeyPRVQCRTVCHDITF-JHFPIRSBSA-N
XLogP0.41
TPSA151.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.91
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone?
The IUPAC name of 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone (CID 101157149) is 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone.
What is the SMILES notation for 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone?
The canonical SMILES for 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone is CC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC([C@H]2OCC(=O)N2CCOCCOCCOCC2)[C@H](OCC(=O)N2CCOCCOCCOCC2)[C@H]1O3.
What is the InChIKey of 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone?
The InChIKey is PRVQCRTVCHDITF-JHFPIRSBSA-N. The full InChI is InChI=1S/C33H58N2O14Si/c1-33(2,3)50(4,5)49-31-29-26(44-22-24(36)34-6-10-38-14-18-42-19-15-39-11-7-34)28-27(30(31)48-32(46-28)47-29)45-23-25(37)35-8-12-40-16-20-43-21-17-41-13-9-35/h26-32H,6-23H2,1-5H3/t26-,27+,28?,29+,30-,31?,32?.
What are the key properties of 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone?
2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone has a molecular weight of 734.91 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone is sourced from PubChem (CID 101157149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).