(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione

C10H10O3 — CID 163649355

IUPAC(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
SMILESO=C1OC(=O)[C@H]2C1C13CCC2(C1)C3
InChIInChI=1S/C10H10O3/c11-7-5-6(8(12)13-7)10-2-1-9(5,3-10)4-10/h5-6H,1-4H2/t5-,6?,9?,10?/m1/s1
InChIKeyIKXQDWCZDVHXPE-DFPAFLFDSA-N
MW178.19 g/mol
LogP0.88
Rot. Bonds

About (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione

(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione (PubChem CID 163649355) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
PubChem CID163649355
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
SMILESO=C1OC(=O)[C@H]2C1C13CCC2(C1)C3
InChIInChI=1S/C10H10O3/c11-7-5-6(8(12)13-7)10-2-1-9(5,3-10)4-10/h5-6H,1-4H2/t5-,6?,9?,10?/m1/s1
InChIKeyIKXQDWCZDVHXPE-DFPAFLFDSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.88
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 (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione?
The IUPAC name of (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione (CID 163649355) is (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione.
What is the SMILES notation for (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione?
The canonical SMILES for (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione is O=C1OC(=O)[C@H]2C1C13CCC2(C1)C3.
What is the InChIKey of (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione?
The InChIKey is IKXQDWCZDVHXPE-DFPAFLFDSA-N. The full InChI is InChI=1S/C10H10O3/c11-7-5-6(8(12)13-7)10-2-1-9(5,3-10)4-10/h5-6H,1-4H2/t5-,6?,9?,10?/m1/s1.
What are the key properties of (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione?
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione has a molecular weight of 178.19 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione is sourced from PubChem (CID 163649355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).