ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

C26H42O2Sn — CID 165180301

IUPACethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(C(=O)OCC)CCCc2ccccc21
InChIInChI=1S/C14H15O2.3C4H9.Sn/c1-2-16-14(15)13-9-5-8-11-6-3-4-7-12(11)10-13;3*1-3-4-2;/h3-4,6-7H,2,5,8-9H2,1H3;3*1,3-4H2,2H3;
InChIKeyFXUXKBAHZWIMLC-UHFFFAOYSA-N
MW505.33 g/mol
LogP7.73
Rot. Bonds12

About ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate

ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (PubChem CID 165180301) has the molecular formula C26H42O2Sn and a molecular weight of 505.33 g/mol. Its IUPAC name is ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
PubChem CID165180301
Molecular FormulaC26H42O2Sn
Molecular Weight505.33 g/mol
Exact Mass506.22
IUPAC Nameethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(C(=O)OCC)CCCc2ccccc21
InChIInChI=1S/C14H15O2.3C4H9.Sn/c1-2-16-14(15)13-9-5-8-11-6-3-4-7-12(11)10-13;3*1-3-4-2;/h3-4,6-7H,2,5,8-9H2,1H3;3*1,3-4H2,2H3;
InChIKeyFXUXKBAHZWIMLC-UHFFFAOYSA-N
XLogP7.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.33
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 10874848
ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
CID 61385445
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl (2S)-1-(2-ethoxycarbonylcyclopenten-1-yl)pyrrolidine-2-carboxylate
CID 11673573
ethyl 4,5-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 10331966
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
ethyl 1-amino-3-methyl-3,4-dihydronaphthalene-2-carboxylate
CID 10911403
ethyl 2-[(6-cyano-8,9-dihydro-7H-benzo[7]annulen-5-yl)oxy]acetate
CID 16655148
ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
CID 102363988
ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
CID 134124647

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The IUPAC name of ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate (CID 165180301) is ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate.
What is the SMILES notation for ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The canonical SMILES for ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is CCCC[Sn](CCCC)(CCCC)C1=C(C(=O)OCC)CCCc2ccccc21.
What is the InChIKey of ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
The InChIKey is FXUXKBAHZWIMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O2.3C4H9.Sn/c1-2-16-14(15)13-9-5-8-11-6-3-4-7-12(11)10-13;3*1-3-4-2;/h3-4,6-7H,2,5,8-9H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate?
ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate has a molecular weight of 505.33 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate is sourced from PubChem (CID 165180301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).