6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one

C9H4O7S — CID 140508999

IUPAC6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
SMILESO=c1oc2cccc3c2c(c1O)OS(=O)(=O)O3
InChIInChI=1S/C9H4O7S/c10-7-8-6-4(14-9(7)11)2-1-3-5(6)15-17(12,13)16-8/h1-3,10H
InChIKeyYLAGEXIDDUGIKM-UHFFFAOYSA-N
MW256.19 g/mol
LogP0.51
Rot. Bonds

About 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one

6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one (PubChem CID 140508999) has the molecular formula C9H4O7S and a molecular weight of 256.19 g/mol. Its IUPAC name is 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one.

Molecular Properties

Compound Name6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
PubChem CID140508999
Molecular FormulaC9H4O7S
Molecular Weight256.19 g/mol
Exact Mass255.97
IUPAC Name6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
SMILESO=c1oc2cccc3c2c(c1O)OS(=O)(=O)O3
InChIInChI=1S/C9H4O7S/c10-7-8-6-4(14-9(7)11)2-1-3-5(6)15-17(12,13)16-8/h1-3,10H
InChIKeyYLAGEXIDDUGIKM-UHFFFAOYSA-N
XLogP0.51
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
The IUPAC name of 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one (CID 140508999) is 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one.
What is the SMILES notation for 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
The canonical SMILES for 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one is O=c1oc2cccc3c2c(c1O)OS(=O)(=O)O3.
What is the InChIKey of 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
The InChIKey is YLAGEXIDDUGIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O7S/c10-7-8-6-4(14-9(7)11)2-1-3-5(6)15-17(12,13)16-8/h1-3,10H.
What are the key properties of 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one has a molecular weight of 256.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,3-dioxo-2,4,8-trioxa-3λ6-thiatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one is sourced from PubChem (CID 140508999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).