(8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione

C12H12O4 — CID 71458527

IUPAC(8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione
SMILESC[C@]12CCC(=O)c3coc(c31)C(=O)C[C@@H]2O
InChIInChI=1S/C12H12O4/c1-12-3-2-7(13)6-5-16-11(10(6)12)8(14)4-9(12)15/h5,9,15H,2-4H2,1H3/t9-,12+/m0/s1
InChIKeyGHBWEYQHXAHLPR-JOYOIKCWSA-N
MW220.22 g/mol
LogP1.46
Rot. Bonds

About (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione

(8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione (PubChem CID 71458527) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione.

Molecular Properties

Compound Name(8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione
PubChem CID71458527
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione
SMILESC[C@]12CCC(=O)c3coc(c31)C(=O)C[C@@H]2O
InChIInChI=1S/C12H12O4/c1-12-3-2-7(13)6-5-16-11(10(6)12)8(14)4-9(12)15/h5,9,15H,2-4H2,1H3/t9-,12+/m0/s1
InChIKeyGHBWEYQHXAHLPR-JOYOIKCWSA-N
XLogP1.46
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione 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 (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione?
The IUPAC name of (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione (CID 71458527) is (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione.
What is the SMILES notation for (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione?
The canonical SMILES for (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione is C[C@]12CCC(=O)c3coc(c31)C(=O)C[C@@H]2O.
What is the InChIKey of (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione?
The InChIKey is GHBWEYQHXAHLPR-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H12O4/c1-12-3-2-7(13)6-5-16-11(10(6)12)8(14)4-9(12)15/h5,9,15H,2-4H2,1H3/t9-,12+/m0/s1.
What are the key properties of (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione?
(8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione has a molecular weight of 220.22 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-9-hydroxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,11-dione is sourced from PubChem (CID 71458527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).