(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C12H14O3 — CID 87491240

IUPAC(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)OC(=O)C21
InChIInChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3/t6-,7+,9+,10?/m0/s1
InChIKeyJQYGJEFBLOYFRC-FXXWNNQFSA-N
MW206.24 g/mol
LogP1.68
Rot. Bonds

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

(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 87491240) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID87491240
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)OC(=O)C21
InChIInChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3/t6-,7+,9+,10?/m0/s1
InChIKeyJQYGJEFBLOYFRC-FXXWNNQFSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 87491240) is (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)OC(=O)C21.
What is the InChIKey of (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JQYGJEFBLOYFRC-FXXWNNQFSA-N. The full InChI is InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3/t6-,7+,9+,10?/m0/s1.
What are the key properties of (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 206.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 87491240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).