4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane

C18H26O6Sn — CID 16683830

IUPAC4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane
SMILESCC[Sn]1(CC)OC2C(OC)OC3COC(c4ccccc4)OC3C2O1
InChIInChI=1S/C14H16O6.2C2H5.Sn/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8;2*1-2;/h2-6,9-14H,7H2,1H3;2*1H2,2H3;/q-2;;;+2
InChIKeyJYUHBAHJYLERDL-UHFFFAOYSA-N
MW457.11 g/mol
LogP2.74
Rot. Bonds4

About 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane

4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane (PubChem CID 16683830) has the molecular formula C18H26O6Sn and a molecular weight of 457.11 g/mol. Its IUPAC name is 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane
PubChem CID16683830
Molecular FormulaC18H26O6Sn
Molecular Weight457.11 g/mol
Exact Mass458.08
IUPAC Name4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane
SMILESCC[Sn]1(CC)OC2C(OC)OC3COC(c4ccccc4)OC3C2O1
InChIInChI=1S/C14H16O6.2C2H5.Sn/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8;2*1-2;/h2-6,9-14H,7H2,1H3;2*1H2,2H3;/q-2;;;+2
InChIKeyJYUHBAHJYLERDL-UHFFFAOYSA-N
XLogP2.74
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.11
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane (CID 16683830) is 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane is CC[Sn]1(CC)OC2C(OC)OC3COC(c4ccccc4)OC3C2O1.
What is the InChIKey of 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane?
The InChIKey is JYUHBAHJYLERDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6.2C2H5.Sn/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8;2*1-2;/h2-6,9-14H,7H2,1H3;2*1H2,2H3;/q-2;;;+2.
What are the key properties of 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane?
4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane has a molecular weight of 457.11 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 16683830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).