6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid

C17H16O5S — CID 70381122

IUPAC6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid
SMILESO=C(O)CCC1=C2C=C(C(=O)O)C=CC2SC2=C(C=CCC2)O1
InChIInChI=1S/C17H16O5S/c18-16(19)8-6-12-11-9-10(17(20)21)5-7-14(11)23-15-4-2-1-3-13(15)22-12/h1,3,5,7,9,14H,2,4,6,8H2,(H,18,19)(H,20,21)
InChIKeyOGYOBDMIPRMLGM-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.38
Rot. Bonds4

About 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid

6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid (PubChem CID 70381122) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid
PubChem CID70381122
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid
SMILESO=C(O)CCC1=C2C=C(C(=O)O)C=CC2SC2=C(C=CCC2)O1
InChIInChI=1S/C17H16O5S/c18-16(19)8-6-12-11-9-10(17(20)21)5-7-14(11)23-15-4-2-1-3-13(15)22-12/h1,3,5,7,9,14H,2,4,6,8H2,(H,18,19)(H,20,21)
InChIKeyOGYOBDMIPRMLGM-UHFFFAOYSA-N
XLogP3.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid?
The IUPAC name of 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid (CID 70381122) is 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid.
What is the SMILES notation for 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid?
The canonical SMILES for 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid is O=C(O)CCC1=C2C=C(C(=O)O)C=CC2SC2=C(C=CCC2)O1.
What is the InChIKey of 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid?
The InChIKey is OGYOBDMIPRMLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c18-16(19)8-6-12-11-9-10(17(20)21)5-7-14(11)23-15-4-2-1-3-13(15)22-12/h1,3,5,7,9,14H,2,4,6,8H2,(H,18,19)(H,20,21).
What are the key properties of 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid?
6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxyethyl)-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylic acid is sourced from PubChem (CID 70381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).