S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate

C15H18O4S — CID 101941004

IUPACS-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
SMILESCC1=CC(=O)[C@]2([C@H]3[C@@]1(CC=C[C@H]3CO2)C(=O)SC)OC
InChIInChI=1S/C15H18O4S/c1-9-7-11(16)15(18-2)12-10(8-19-15)5-4-6-14(9,12)13(17)20-3/h4-5,7,10,12H,6,8H2,1-3H3/t10-,12+,14-,15-/m0/s1
InChIKeyCAFQMLJYWJTZRA-FDEJFUCISA-N
MW294.40 g/mol
LogP1.10
Rot. Bonds3

About S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate

S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate (PubChem CID 101941004) has the molecular formula C15H18O4S and a molecular weight of 294.40 g/mol. Its IUPAC name is S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate.

Molecular Properties

Compound NameS-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
PubChem CID101941004
Molecular FormulaC15H18O4S
Molecular Weight294.40 g/mol
Exact Mass294.09
IUPAC NameS-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
SMILESCC1=CC(=O)[C@]2([C@H]3[C@@]1(CC=C[C@H]3CO2)C(=O)SC)OC
InChIInChI=1S/C15H18O4S/c1-9-7-11(16)15(18-2)12-10(8-19-15)5-4-6-14(9,12)13(17)20-3/h4-5,7,10,12H,6,8H2,1-3H3/t10-,12+,14-,15-/m0/s1
InChIKeyCAFQMLJYWJTZRA-FDEJFUCISA-N
XLogP1.10
TPSA77.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity538

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
The IUPAC name of S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate (CID 101941004) is S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate.
What is the SMILES notation for S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
The canonical SMILES for S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate is CC1=CC(=O)[C@]2([C@H]3[C@@]1(CC=C[C@H]3CO2)C(=O)SC)OC.
What is the InChIKey of S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
The InChIKey is CAFQMLJYWJTZRA-FDEJFUCISA-N. The full InChI is InChI=1S/C15H18O4S/c1-9-7-11(16)15(18-2)12-10(8-19-15)5-4-6-14(9,12)13(17)20-3/h4-5,7,10,12H,6,8H2,1-3H3/t10-,12+,14-,15-/m0/s1.
What are the key properties of S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate?
S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate has a molecular weight of 294.40 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (1R,4R,8R,12R)-1-methoxy-9-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate is sourced from PubChem (CID 101941004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).