2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

C21H28O5S — CID 12832551

IUPAC2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCCOCCO)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O5S/c1-14(21(24)26-11-10-25-9-8-22)15-6-7-18-19(12-15)27-13-16-4-2-3-5-17(16)20(18)23/h6-7,12,14,16-17,22H,2-5,8-11,13H2,1H3
InChIKeyBOAYZUJJJASQQY-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.44
Rot. Bonds7

About 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832551) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832551
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCCOCCO)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O5S/c1-14(21(24)26-11-10-25-9-8-22)15-6-7-18-19(12-15)27-13-16-4-2-3-5-17(16)20(18)23/h6-7,12,14,16-17,22H,2-5,8-11,13H2,1H3
InChIKeyBOAYZUJJJASQQY-UHFFFAOYSA-N
XLogP3.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832551) is 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CC(C(=O)OCCOCCO)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is BOAYZUJJJASQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5S/c1-14(21(24)26-11-10-25-9-8-22)15-6-7-18-19(12-15)27-13-16-4-2-3-5-17(16)20(18)23/h6-7,12,14,16-17,22H,2-5,8-11,13H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 392.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).