5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one

C12H12O3 — CID 174254663

IUPAC5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
SMILESO=C1OC(O)C2C3C=CC(C4C=CC43)C12
InChIInChI=1S/C12H12O3/c13-11-9-7-3-4-8(6-2-1-5(6)7)10(9)12(14)15-11/h1-11,13H
InChIKeyOWVBWMDJZLPACG-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.71
Rot. Bonds

About 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one

5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one (PubChem CID 174254663) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one.

Molecular Properties

Compound Name5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
PubChem CID174254663
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
SMILESO=C1OC(O)C2C3C=CC(C4C=CC43)C12
InChIInChI=1S/C12H12O3/c13-11-9-7-3-4-8(6-2-1-5(6)7)10(9)12(14)15-11/h1-11,13H
InChIKeyOWVBWMDJZLPACG-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.71
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-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 130122909
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,3S,4R,5R,7R,9S,11R,12S,15R)-8-hydroxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784888
(1S,2R,3R,4S,5R,7R,9S,11R,12S,15R)-8-hydroxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784887
2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-4-one
CID 130374868
14-hydroxy-5,13-dioxapentacyclo[8.5.1.02,9.03,7.011,15]hexadec-7-ene-4,6,12-trione
CID 163551168
10-hydroxy-4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,12-trione
CID 129069878
(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 124536586
4-(4-hydroxyphenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101364205
(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 102096343

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one?
The IUPAC name of 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one (CID 174254663) is 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one.
What is the SMILES notation for 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one?
The canonical SMILES for 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one is O=C1OC(O)C2C3C=CC(C4C=CC43)C12.
What is the InChIKey of 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one?
The InChIKey is OWVBWMDJZLPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-11-9-7-3-4-8(6-2-1-5(6)7)10(9)12(14)15-11/h1-11,13H.
What are the key properties of 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one?
5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one has a molecular weight of 204.22 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one is sourced from PubChem (CID 174254663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).