(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C18H18O3S — CID 23255373

IUPAC(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCOC1=C(CSc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C18H18O3S/c1-2-20-18-12(10-22-11-6-4-3-5-7-11)17(19)15-13-8-9-14(21-13)16(15)18/h3-9,13-16H,2,10H2,1H3/t13-,14+,15-,16+/m0/s1
InChIKeyKSZTZQDMEBDOGP-XUWVNRHRSA-N
MW314.41 g/mol
LogP3.22
Rot. Bonds5

About (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255373) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255373
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCOC1=C(CSc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C18H18O3S/c1-2-20-18-12(10-22-11-6-4-3-5-7-11)17(19)15-13-8-9-14(21-13)16(15)18/h3-9,13-16H,2,10H2,1H3/t13-,14+,15-,16+/m0/s1
InChIKeyKSZTZQDMEBDOGP-XUWVNRHRSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Phenylthiomethyl-exo-10-oxatricyclo(5,2,1,0,(2,6))deca-4,8-dien-3-one
CID 595110
(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255385
methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11793003
1-[2-Methoxy-4-[(phenylthio)methyl]-1-cyclohex-3-enyl]ethanone
CID 15581406
(1R,2S,6R,7S)-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 21726047
(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255366
(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255367
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255374
(1S,2R,6S,7R)-5-hydroxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255376
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255377
(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255379
8a-(Benzenesulfinyl)-6-ethyl-5,5a,6,8b-tetrahydrofuro[3,4-g][1]benzofuran-8-one
CID 44225883

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 23255373) is (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCOC1=C(CSc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is KSZTZQDMEBDOGP-XUWVNRHRSA-N. The full InChI is InChI=1S/C18H18O3S/c1-2-20-18-12(10-22-11-6-4-3-5-7-11)17(19)15-13-8-9-14(21-13)16(15)18/h3-9,13-16H,2,10H2,1H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 314.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).