methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate

C39H70O14Si8 — CID 5166797

IUPACmethyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate
SMILESCOC(=O)CC[Si]12O[Si]3(C4CCCC4)O[Si]4(C5CCCC5)O[Si](C5CCCC5)(O1)O[Si]1(C5CCCC5)O[Si](C5CCCC5)(O2)O[Si](C2CCCC2)(O3)O[Si](C2CCCC2)(O4)O1
InChIInChI=1S/C39H70O14Si8/c1-41-39(40)30-31-54-42-55(32-16-2-3-17-32)45-58(35-22-8-9-23-35)47-56(43-54,33-18-4-5-19-33)49-60(37-26-12-13-27-37)50-57(44-54,34-20-6-7-21-34)48-59(46-55,36-24-10-11-25-36)52-61(51-58,53-60)38-28-14-15-29-38/h32-38H,2-31H2,1H3
InChIKeyYEYXLEINTUHSMY-UHFFFAOYSA-N
MW987.66 g/mol
LogP9.94
Rot. Bonds10

About methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate

methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate (PubChem CID 5166797) has the molecular formula C39H70O14Si8 and a molecular weight of 987.66 g/mol. Its IUPAC name is methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate
PubChem CID5166797
Molecular FormulaC39H70O14Si8
Molecular Weight987.66 g/mol
Exact Mass986.29
IUPAC Namemethyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate
SMILESCOC(=O)CC[Si]12O[Si]3(C4CCCC4)O[Si]4(C5CCCC5)O[Si](C5CCCC5)(O1)O[Si]1(C5CCCC5)O[Si](C5CCCC5)(O2)O[Si](C2CCCC2)(O3)O[Si](C2CCCC2)(O4)O1
InChIInChI=1S/C39H70O14Si8/c1-41-39(40)30-31-54-42-55(32-16-2-3-17-32)45-58(35-22-8-9-23-35)47-56(43-54,33-18-4-5-19-33)49-60(37-26-12-13-27-37)50-57(44-54,34-20-6-7-21-34)48-59(46-55,36-24-10-11-25-36)52-61(51-58,53-60)38-28-14-15-29-38/h32-38H,2-31H2,1H3
InChIKeyYEYXLEINTUHSMY-UHFFFAOYSA-N
XLogP9.94
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.66
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate?
The IUPAC name of methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate (CID 5166797) is methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate?
The canonical SMILES for methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate is COC(=O)CC[Si]12O[Si]3(C4CCCC4)O[Si]4(C5CCCC5)O[Si](C5CCCC5)(O1)O[Si]1(C5CCCC5)O[Si](C5CCCC5)(O2)O[Si](C2CCCC2)(O3)O[Si](C2CCCC2)(O4)O1.
What is the InChIKey of methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate?
The InChIKey is YEYXLEINTUHSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O14Si8/c1-41-39(40)30-31-54-42-55(32-16-2-3-17-32)45-58(35-22-8-9-23-35)47-56(43-54,33-18-4-5-19-33)49-60(37-26-12-13-27-37)50-57(44-54,34-20-6-7-21-34)48-59(46-55,36-24-10-11-25-36)52-61(51-58,53-60)38-28-14-15-29-38/h32-38H,2-31H2,1H3.
What are the key properties of methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate?
methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate has a molecular weight of 987.66 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propanoate is sourced from PubChem (CID 5166797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).