(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione

C12H14O3 — CID 13426374

IUPAC(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
SMILESO=C1OC(=O)[C@@]23CCC[C@@]12[C@H]1CC[C@@H]3C1
InChIInChI=1S/C12H14O3/c13-9-11-4-1-5-12(11,10(14)15-9)8-3-2-7(11)6-8/h7-8H,1-6H2/t7-,8+,11+,12-
InChIKeyGFYVXENLDWEINJ-IVQVNHIISA-N
MW206.24 g/mol
LogP1.66
Rot. Bonds

About (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione

(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione (PubChem CID 13426374) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione.

Molecular Properties

Compound Name(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
PubChem CID13426374
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
SMILESO=C1OC(=O)[C@@]23CCC[C@@]12[C@H]1CC[C@@H]3C1
InChIInChI=1S/C12H14O3/c13-9-11-4-1-5-12(11,10(14)15-9)8-3-2-7(11)6-8/h7-8H,1-6H2/t7-,8+,11+,12-
InChIKeyGFYVXENLDWEINJ-IVQVNHIISA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The IUPAC name of (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione (CID 13426374) is (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione.
What is the SMILES notation for (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The canonical SMILES for (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione is O=C1OC(=O)[C@@]23CCC[C@@]12[C@H]1CC[C@@H]3C1.
What is the InChIKey of (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The InChIKey is GFYVXENLDWEINJ-IVQVNHIISA-N. The full InChI is InChI=1S/C12H14O3/c13-9-11-4-1-5-12(11,10(14)15-9)8-3-2-7(11)6-8/h7-8H,1-6H2/t7-,8+,11+,12-.
What are the key properties of (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione has a molecular weight of 206.24 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione is sourced from PubChem (CID 13426374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).