S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate

C21H22O4S — CID 88581314

IUPACS-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@]12C=C[C@H](O1)[C@@H]1C(O)=C(c3c(C)cc(C)cc3C)C(=O)[C@@H]12
InChIInChI=1S/C21H22O4S/c1-10-7-11(2)15(12(3)8-10)17-19(23)16-14-5-6-21(25-14,9-26-13(4)22)18(16)20(17)24/h5-8,14,16,18,23H,9H2,1-4H3/t14-,16-,18+,21-/m0/s1
InChIKeyDHNLQAIAJBGFMI-USOFNBIVSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds3

About S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate

S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate (PubChem CID 88581314) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate
PubChem CID88581314
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC NameS-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@]12C=C[C@H](O1)[C@@H]1C(O)=C(c3c(C)cc(C)cc3C)C(=O)[C@@H]12
InChIInChI=1S/C21H22O4S/c1-10-7-11(2)15(12(3)8-10)17-19(23)16-14-5-6-21(25-14,9-26-13(4)22)18(16)20(17)24/h5-8,14,16,18,23H,9H2,1-4H3/t14-,16-,18+,21-/m0/s1
InChIKeyDHNLQAIAJBGFMI-USOFNBIVSA-N
XLogP3.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate?
The IUPAC name of S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate (CID 88581314) is S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate is CC(=O)SC[C@]12C=C[C@H](O1)[C@@H]1C(O)=C(c3c(C)cc(C)cc3C)C(=O)[C@@H]12.
What is the InChIKey of S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate?
The InChIKey is DHNLQAIAJBGFMI-USOFNBIVSA-N. The full InChI is InChI=1S/C21H22O4S/c1-10-7-11(2)15(12(3)8-10)17-19(23)16-14-5-6-21(25-14,9-26-13(4)22)18(16)20(17)24/h5-8,14,16,18,23H,9H2,1-4H3/t14-,16-,18+,21-/m0/s1.
What are the key properties of S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate?
S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate has a molecular weight of 370.47 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate is sourced from PubChem (CID 88581314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).