(1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C8H7FO4 — CID 101115426

IUPAC(1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@@]2(F)[C@@H]3CC[C@@H](O3)[C@@H]12
InChIInChI=1S/C8H7FO4/c9-8-4-2-1-3(12-4)5(8)6(10)13-7(8)11/h3-5H,1-2H2/t3-,4+,5+,8-/m1/s1
InChIKeyKIOUTSFABRAHBR-ORKRIWSOSA-N
MW186.14 g/mol
LogP-0.04
Rot. Bonds

About (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 101115426) has the molecular formula C8H7FO4 and a molecular weight of 186.14 g/mol. Its IUPAC name is (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID101115426
Molecular FormulaC8H7FO4
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Name(1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@@]2(F)[C@@H]3CC[C@@H](O3)[C@@H]12
InChIInChI=1S/C8H7FO4/c9-8-4-2-1-3(12-4)5(8)6(10)13-7(8)11/h3-5H,1-2H2/t3-,4+,5+,8-/m1/s1
InChIKeyKIOUTSFABRAHBR-ORKRIWSOSA-N
XLogP-0.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 5-0.04
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,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 101115426) is (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@@]2(F)[C@@H]3CC[C@@H](O3)[C@@H]12.
What is the InChIKey of (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KIOUTSFABRAHBR-ORKRIWSOSA-N. The full InChI is InChI=1S/C8H7FO4/c9-8-4-2-1-3(12-4)5(8)6(10)13-7(8)11/h3-5H,1-2H2/t3-,4+,5+,8-/m1/s1.
What are the key properties of (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 186.14 g/mol, XLogP of -0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-2-fluoro-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 101115426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).