S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate

C21H22O4S — CID 123996204

IUPACS-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate
SMILESCC(=O)SC1=C[C@@H]2O[C@@]1(C)[C@H]1C(=O)C(c3c(C)cc(C)cc3C)C(=O)[C@@H]21
InChIInChI=1S/C21H22O4S/c1-9-6-10(2)15(11(3)7-9)17-19(23)16-13-8-14(26-12(4)22)21(5,25-13)18(16)20(17)24/h6-8,13,16-18H,1-5H3/t13-,16-,17?,18+,21+/m0/s1
InChIKeyBESSPRDNABXNMH-WEBLSCSRSA-N
MW370.47 g/mol
LogP3.41
Rot. Bonds2

About S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate

S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate (PubChem CID 123996204) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate
PubChem CID123996204
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC NameS-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate
SMILESCC(=O)SC1=C[C@@H]2O[C@@]1(C)[C@H]1C(=O)C(c3c(C)cc(C)cc3C)C(=O)[C@@H]21
InChIInChI=1S/C21H22O4S/c1-9-6-10(2)15(11(3)7-9)17-19(23)16-13-8-14(26-12(4)22)21(5,25-13)18(16)20(17)24/h6-8,13,16-18H,1-5H3/t13-,16-,17?,18+,21+/m0/s1
InChIKeyBESSPRDNABXNMH-WEBLSCSRSA-N
XLogP3.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate?
The IUPAC name of S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate (CID 123996204) is S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate.
What is the SMILES notation for S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate?
The canonical SMILES for S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate is CC(=O)SC1=C[C@@H]2O[C@@]1(C)[C@H]1C(=O)C(c3c(C)cc(C)cc3C)C(=O)[C@@H]21.
What is the InChIKey of S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate?
The InChIKey is BESSPRDNABXNMH-WEBLSCSRSA-N. The full InChI is InChI=1S/C21H22O4S/c1-9-6-10(2)15(11(3)7-9)17-19(23)16-13-8-14(26-12(4)22)21(5,25-13)18(16)20(17)24/h6-8,13,16-18H,1-5H3/t13-,16-,17?,18+,21+/m0/s1.
What are the key properties of S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate?
S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate has a molecular weight of 370.47 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate is sourced from PubChem (CID 123996204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).