(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene

C19H22O3S — CID 11759315

IUPAC(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
SMILESCOC[C@@]12CCC[C@@]13C=C[C@H](O3)C(Sc1ccccc1)=C2OC
InChIInChI=1S/C19H22O3S/c1-20-13-18-10-6-11-19(18)12-9-15(22-19)16(17(18)21-2)23-14-7-4-3-5-8-14/h3-5,7-9,12,15H,6,10-11,13H2,1-2H3/t15-,18+,19+/m0/s1
InChIKeyOFGNJSAQQIPECV-KFKAGJAMSA-N
MW330.45 g/mol
LogP4.16
Rot. Bonds5

About (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene

(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene (PubChem CID 11759315) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene.

Molecular Properties

Compound Name(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
PubChem CID11759315
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
SMILESCOC[C@@]12CCC[C@@]13C=C[C@H](O3)C(Sc1ccccc1)=C2OC
InChIInChI=1S/C19H22O3S/c1-20-13-18-10-6-11-19(18)12-9-15(22-19)16(17(18)21-2)23-14-7-4-3-5-8-14/h3-5,7-9,12,15H,6,10-11,13H2,1-2H3/t15-,18+,19+/m0/s1
InChIKeyOFGNJSAQQIPECV-KFKAGJAMSA-N
XLogP4.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 11232790
(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene
CID 10447555
(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
CID 11012030
(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
CID 11459916
(1S,4R,5R,7S)-5-methyl-10-phenylsulfanyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 12152478
2-(Cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene
CID 102587666

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
The IUPAC name of (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene (CID 11759315) is (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene.
What is the SMILES notation for (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
The canonical SMILES for (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene is COC[C@@]12CCC[C@@]13C=C[C@H](O3)C(Sc1ccccc1)=C2OC.
What is the InChIKey of (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
The InChIKey is OFGNJSAQQIPECV-KFKAGJAMSA-N. The full InChI is InChI=1S/C19H22O3S/c1-20-13-18-10-6-11-19(18)12-9-15(22-19)16(17(18)21-2)23-14-7-4-3-5-8-14/h3-5,7-9,12,15H,6,10-11,13H2,1-2H3/t15-,18+,19+/m0/s1.
What are the key properties of (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene has a molecular weight of 330.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene is sourced from PubChem (CID 11759315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).