(1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C15H14O5S — CID 70935710

IUPAC(1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1CC(=O)[C@]2(S(=O)(=O)c3ccccc3)[C@H]3CC[C@H](O3)[C@H]12
InChIInChI=1S/C15H14O5S/c16-10-8-12(17)15(13-7-6-11(20-13)14(10)15)21(18,19)9-4-2-1-3-5-9/h1-5,11,13-14H,6-8H2/t11-,13+,14-,15-/m0/s1
InChIKeyYZHQLKMJLDOWGM-ATGSNQNLSA-N
MW306.34 g/mol
LogP0.92
Rot. Bonds2

About (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70935710) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70935710
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name(1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1CC(=O)[C@]2(S(=O)(=O)c3ccccc3)[C@H]3CC[C@H](O3)[C@H]12
InChIInChI=1S/C15H14O5S/c16-10-8-12(17)15(13-7-6-11(20-13)14(10)15)21(18,19)9-4-2-1-3-5-9/h1-5,11,13-14H,6-8H2/t11-,13+,14-,15-/m0/s1
InChIKeyYZHQLKMJLDOWGM-ATGSNQNLSA-N
XLogP0.92
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.92
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 (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70935710) is (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1CC(=O)[C@]2(S(=O)(=O)c3ccccc3)[C@H]3CC[C@H](O3)[C@H]12.
What is the InChIKey of (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is YZHQLKMJLDOWGM-ATGSNQNLSA-N. The full InChI is InChI=1S/C15H14O5S/c16-10-8-12(17)15(13-7-6-11(20-13)14(10)15)21(18,19)9-4-2-1-3-5-9/h1-5,11,13-14H,6-8H2/t11-,13+,14-,15-/m0/s1.
What are the key properties of (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 306.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-2-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70935710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).