(1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione

C8H8O5S — CID 11944766

IUPAC(1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2C1[C@@H]1CS(=O)(=O)C[C@@H]12
InChIInChI=1S/C8H8O5S/c9-7-5-3-1-14(11,12)2-4(3)6(5)8(10)13-7/h3-6H,1-2H2/t3-,4+,5+,6?/m0/s1
InChIKeyXDMVLZSXVDCDKD-JMSAOHGTSA-N
MW216.21 g/mol
LogP-1.02
Rot. Bonds

About (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione

(1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione (PubChem CID 11944766) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
PubChem CID11944766
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name(1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2C1[C@@H]1CS(=O)(=O)C[C@@H]12
InChIInChI=1S/C8H8O5S/c9-7-5-3-1-14(11,12)2-4(3)6(5)8(10)13-7/h3-6H,1-2H2/t3-,4+,5+,6?/m0/s1
InChIKeyXDMVLZSXVDCDKD-JMSAOHGTSA-N
XLogP-1.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The IUPAC name of (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione (CID 11944766) is (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2C1[C@@H]1CS(=O)(=O)C[C@@H]12.
What is the InChIKey of (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The InChIKey is XDMVLZSXVDCDKD-JMSAOHGTSA-N. The full InChI is InChI=1S/C8H8O5S/c9-7-5-3-1-14(11,12)2-4(3)6(5)8(10)13-7/h3-6H,1-2H2/t3-,4+,5+,6?/m0/s1.
What are the key properties of (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
(1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione has a molecular weight of 216.21 g/mol, XLogP of -1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-9,9-dioxo-4-oxa-9λ6-thiatricyclo[5.3.0.02,6]decane-3,5-dione is sourced from PubChem (CID 11944766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).