(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde

C10H8O6 — CID 177499828

IUPAC(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
SMILESO=CC1[C@H]2C(O)=C(O)[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H8O6/c11-1-2-3-5-6(10(15)16-9(5)14)4(2)8(13)7(3)12/h1-6,12-13H/t2?,3-,4+,5-,6+
InChIKeyOQVYQJLVJDKQHO-ZMIWAGRTSA-N
MW224.17 g/mol
LogP-0.30
Rot. Bonds1

About (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde

(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde (PubChem CID 177499828) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
PubChem CID177499828
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
SMILESO=CC1[C@H]2C(O)=C(O)[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H8O6/c11-1-2-3-5-6(10(15)16-9(5)14)4(2)8(13)7(3)12/h1-6,12-13H/t2?,3-,4+,5-,6+
InChIKeyOQVYQJLVJDKQHO-ZMIWAGRTSA-N
XLogP-0.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
The IUPAC name of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde (CID 177499828) is (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde.
What is the SMILES notation for (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
The canonical SMILES for (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde is O=CC1[C@H]2C(O)=C(O)[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
The InChIKey is OQVYQJLVJDKQHO-ZMIWAGRTSA-N. The full InChI is InChI=1S/C10H8O6/c11-1-2-3-5-6(10(15)16-9(5)14)4(2)8(13)7(3)12/h1-6,12-13H/t2?,3-,4+,5-,6+.
What are the key properties of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde?
(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde has a molecular weight of 224.17 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde is sourced from PubChem (CID 177499828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).