(1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one

C7H8O3 — CID 12701298

IUPAC(1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
SMILESO=C1C[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C7H8O3/c8-6-1-3-4(9-6)2-5-7(3)10-5/h3-5,7H,1-2H2/t3-,4-,5+,7-/m0/s1
InChIKeyMUIDESAARNCREM-HHJANIIPSA-N
MW140.14 g/mol
LogP0.09
Rot. Bonds

About (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one

(1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one (PubChem CID 12701298) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one.

Molecular Properties

Compound Name(1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
PubChem CID12701298
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
SMILESO=C1C[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C7H8O3/c8-6-1-3-4(9-6)2-5-7(3)10-5/h3-5,7H,1-2H2/t3-,4-,5+,7-/m0/s1
InChIKeyMUIDESAARNCREM-HHJANIIPSA-N
XLogP0.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
The IUPAC name of (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one (CID 12701298) is (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one.
What is the SMILES notation for (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
The canonical SMILES for (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one is O=C1C[C@@H]2[C@@H]3O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
The InChIKey is MUIDESAARNCREM-HHJANIIPSA-N. The full InChI is InChI=1S/C7H8O3/c8-6-1-3-4(9-6)2-5-7(3)10-5/h3-5,7H,1-2H2/t3-,4-,5+,7-/m0/s1.
What are the key properties of (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
(1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one has a molecular weight of 140.14 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S)-3,7-dioxatricyclo[4.3.0.02,4]nonan-8-one is sourced from PubChem (CID 12701298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).