(1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione

C11H8O3S — CID 135038019

IUPAC(1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
SMILESO=C1OC(=O)[C@H]2SC3=CC=CC=C[C@H]3[C@@H]12
InChIInChI=1S/C11H8O3S/c12-10-8-6-4-2-1-3-5-7(6)15-9(8)11(13)14-10/h1-6,8-9H/t6-,8-,9+/m1/s1
InChIKeyZXMVFVLMWBTOTR-VDAHYXPESA-N
MW220.25 g/mol
LogP1.43
Rot. Bonds

About (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione

(1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione (PubChem CID 135038019) has the molecular formula C11H8O3S and a molecular weight of 220.25 g/mol. Its IUPAC name is (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
PubChem CID135038019
Molecular FormulaC11H8O3S
Molecular Weight220.25 g/mol
Exact Mass220.02
IUPAC Name(1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
SMILESO=C1OC(=O)[C@H]2SC3=CC=CC=C[C@H]3[C@@H]12
InChIInChI=1S/C11H8O3S/c12-10-8-6-4-2-1-3-5-7(6)15-9(8)11(13)14-10/h1-6,8-9H/t6-,8-,9+/m1/s1
InChIKeyZXMVFVLMWBTOTR-VDAHYXPESA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
The IUPAC name of (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione (CID 135038019) is (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione.
What is the SMILES notation for (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
The canonical SMILES for (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione is O=C1OC(=O)[C@H]2SC3=CC=CC=C[C@H]3[C@@H]12.
What is the InChIKey of (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
The InChIKey is ZXMVFVLMWBTOTR-VDAHYXPESA-N. The full InChI is InChI=1S/C11H8O3S/c12-10-8-6-4-2-1-3-5-7(6)15-9(8)11(13)14-10/h1-6,8-9H/t6-,8-,9+/m1/s1.
What are the key properties of (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
(1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione has a molecular weight of 220.25 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-4-oxa-7-thiatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione is sourced from PubChem (CID 135038019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).