3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione

C17H13NO4S — CID 88708608

IUPAC3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione
SMILESO=C1C=C(C2=C3C=CC=C(O)C3SC3=C(C=CCC3)O2)C(=O)N1
InChIInChI=1S/C17H13NO4S/c19-11-5-3-4-9-15(10-8-14(20)18-17(10)21)22-12-6-1-2-7-13(12)23-16(9)11/h1,3-6,8,16,19H,2,7H2,(H,18,20,21)
InChIKeyFMNAVUWFWVGLAP-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.53
Rot. Bonds1

About 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione

3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione (PubChem CID 88708608) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione
PubChem CID88708608
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione
SMILESO=C1C=C(C2=C3C=CC=C(O)C3SC3=C(C=CCC3)O2)C(=O)N1
InChIInChI=1S/C17H13NO4S/c19-11-5-3-4-9-15(10-8-14(20)18-17(10)21)22-12-6-1-2-7-13(12)23-16(9)11/h1,3-6,8,16,19H,2,7H2,(H,18,20,21)
InChIKeyFMNAVUWFWVGLAP-UHFFFAOYSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione (CID 88708608) is 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione is O=C1C=C(C2=C3C=CC=C(O)C3SC3=C(C=CCC3)O2)C(=O)N1.
What is the InChIKey of 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione?
The InChIKey is FMNAVUWFWVGLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-11-5-3-4-9-15(10-8-14(20)18-17(10)21)22-12-6-1-2-7-13(12)23-16(9)11/h1,3-6,8,16,19H,2,7H2,(H,18,20,21).
What are the key properties of 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione?
3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione has a molecular weight of 327.36 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-hydroxy-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepin-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 88708608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).