(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one

C11H12O3 — CID 101175778

IUPAC(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
SMILESO=C1[C@H]2O[C@H]2[C@H](O)[C@@H]2C3C=CC(C3)[C@H]12
InChIInChI=1S/C11H12O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-8,10-12H,3H2/t4?,5?,6-,7+,8-,10+,11-/m1/s1
InChIKeyKKLMEKTXYFZJSL-AMVNOOHRSA-N
MW192.21 g/mol
LogP0.14
Rot. Bonds

About (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one

(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one (PubChem CID 101175778) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one.

Molecular Properties

Compound Name(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
PubChem CID101175778
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
SMILESO=C1[C@H]2O[C@H]2[C@H](O)[C@@H]2C3C=CC(C3)[C@H]12
InChIInChI=1S/C11H12O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-8,10-12H,3H2/t4?,5?,6-,7+,8-,10+,11-/m1/s1
InChIKeyKKLMEKTXYFZJSL-AMVNOOHRSA-N
XLogP0.14
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
The IUPAC name of (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one (CID 101175778) is (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one.
What is the SMILES notation for (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
The canonical SMILES for (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one is O=C1[C@H]2O[C@H]2[C@H](O)[C@@H]2C3C=CC(C3)[C@H]12.
What is the InChIKey of (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
The InChIKey is KKLMEKTXYFZJSL-AMVNOOHRSA-N. The full InChI is InChI=1S/C11H12O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-8,10-12H,3H2/t4?,5?,6-,7+,8-,10+,11-/m1/s1.
What are the key properties of (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one has a molecular weight of 192.21 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one is sourced from PubChem (CID 101175778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).