5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one

C10H12O3 — CID 130122909

IUPAC5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESO=C1OC(O)C2C3C=CC(CC3)C12
InChIInChI=1S/C10H12O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-9,11H,3-4H2
InChIKeyPTYOYRGZSMCSEK-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.69
Rot. Bonds

About 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one

5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one (PubChem CID 130122909) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
PubChem CID130122909
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESO=C1OC(O)C2C3C=CC(CC3)C12
InChIInChI=1S/C10H12O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-9,11H,3-4H2
InChIKeyPTYOYRGZSMCSEK-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
CID 174254663
18-hydroxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 12794146
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 150448346
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 154988776
(1S,2R,3R,6R,8S,9R)-4,14-dioxatetracyclo[7.2.2.13,6.02,8]tetradec-10-en-7-one
CID 10822148
4-methoxy-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 59172851
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione
CID 129069878
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
The IUPAC name of 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one (CID 130122909) is 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one.
What is the SMILES notation for 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
The canonical SMILES for 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one is O=C1OC(O)C2C3C=CC(CC3)C12.
What is the InChIKey of 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
The InChIKey is PTYOYRGZSMCSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-9,11H,3-4H2.
What are the key properties of 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one has a molecular weight of 180.20 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one is sourced from PubChem (CID 130122909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).