(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C9H8O5 — CID 177445418

IUPAC(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C(O)=C1O
InChIInChI=1S/C9H8O5/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-5,10-11H,1H2/t2-,3+,4-,5+
InChIKeyFPGOFCISWWHJTO-VERZDPOYSA-N
MW196.16 g/mol
LogP0.28
Rot. Bonds

About (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 177445418) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID177445418
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C(O)=C1O
InChIInChI=1S/C9H8O5/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-5,10-11H,1H2/t2-,3+,4-,5+
InChIKeyFPGOFCISWWHJTO-VERZDPOYSA-N
XLogP0.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.28
H-Bond Donors ≤ 52
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,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 177445418) is (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C(O)=C1O.
What is the InChIKey of (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FPGOFCISWWHJTO-VERZDPOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-5,10-11H,1H2/t2-,3+,4-,5+.
What are the key properties of (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 196.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 177445418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).