methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate

C21H28O2S — CID 123839051

IUPACmethyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)C1CCCC2=C(CCC1)SC(C)C2
InChIInChI=1S/C21H28O2S/c1-15-14-18-12-6-10-17(11-7-13-19(18)24-15)20(21(22)23-2)16-8-4-3-5-9-16/h3-5,8-9,15,17,20H,6-7,10-14H2,1-2H3
InChIKeyWRLUMNAYSIOIJH-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.69
Rot. Bonds3

About methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate

methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate (PubChem CID 123839051) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate
PubChem CID123839051
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Namemethyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)C1CCCC2=C(CCC1)SC(C)C2
InChIInChI=1S/C21H28O2S/c1-15-14-18-12-6-10-17(11-7-13-19(18)24-15)20(21(22)23-2)16-8-4-3-5-9-16/h3-5,8-9,15,17,20H,6-7,10-14H2,1-2H3
InChIKeyWRLUMNAYSIOIJH-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate?
The IUPAC name of methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate (CID 123839051) is methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate.
What is the SMILES notation for methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate?
The canonical SMILES for methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate is COC(=O)C(c1ccccc1)C1CCCC2=C(CCC1)SC(C)C2.
What is the InChIKey of methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate?
The InChIKey is WRLUMNAYSIOIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-15-14-18-12-6-10-17(11-7-13-19(18)24-15)20(21(22)23-2)16-8-4-3-5-9-16/h3-5,8-9,15,17,20H,6-7,10-14H2,1-2H3.
What are the key properties of methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate?
methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate has a molecular weight of 344.52 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3,4,5,6,7,8,9,10-octahydro-2H-cyclonona[b]thiophen-7-yl)-2-phenylacetate is sourced from PubChem (CID 123839051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).