(1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

C20H24O5 — CID 10315467

IUPAC(1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESC[C@H]1[C@@H](O)[C@H]2OC(=O)C3=CCC[C@H]([C@@]1(C)C/C=C1/C=COC1=O)[C@]32C
InChIInChI=1S/C20H24O5/c1-11-15(21)16-20(3)13(18(23)25-16)5-4-6-14(20)19(11,2)9-7-12-8-10-24-17(12)22/h5,7-8,10-11,14-16,21H,4,6,9H2,1-3H3/b12-7-/t11-,14+,15+,16+,19-,20-/m0/s1
InChIKeyRSQXBETWRJNQJN-YLBZHWJGSA-N
MW344.41 g/mol
LogP2.66
Rot. Bonds2

About (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one

(1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one (PubChem CID 10315467) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one.

Molecular Properties

Compound Name(1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
PubChem CID10315467
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
SMILESC[C@H]1[C@@H](O)[C@H]2OC(=O)C3=CCC[C@H]([C@@]1(C)C/C=C1/C=COC1=O)[C@]32C
InChIInChI=1S/C20H24O5/c1-11-15(21)16-20(3)13(18(23)25-16)5-4-6-14(20)19(11,2)9-7-12-8-10-24-17(12)22/h5,7-8,10-11,14-16,21H,4,6,9H2,1-3H3/b12-7-/t11-,14+,15+,16+,19-,20-/m0/s1
InChIKeyRSQXBETWRJNQJN-YLBZHWJGSA-N
XLogP2.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The IUPAC name of (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one (CID 10315467) is (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one.
What is the SMILES notation for (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The canonical SMILES for (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one is C[C@H]1[C@@H](O)[C@H]2OC(=O)C3=CCC[C@H]([C@@]1(C)C/C=C1/C=COC1=O)[C@]32C.
What is the InChIKey of (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
The InChIKey is RSQXBETWRJNQJN-YLBZHWJGSA-N. The full InChI is InChI=1S/C20H24O5/c1-11-15(21)16-20(3)13(18(23)25-16)5-4-6-14(20)19(11,2)9-7-12-8-10-24-17(12)22/h5,7-8,10-11,14-16,21H,4,6,9H2,1-3H3/b12-7-/t11-,14+,15+,16+,19-,20-/m0/s1.
What are the key properties of (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one?
(1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one has a molecular weight of 344.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10R,11R,12R)-11-hydroxy-9,10,12-trimethyl-9-[(2Z)-2-(2-oxofuran-3-ylidene)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one is sourced from PubChem (CID 10315467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).