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

C18H20O2S — CID 11012030

IUPAC(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
SMILESCCOC1=C(Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2
InChIInChI=1S/C18H20O2S/c1-2-19-16-14-9-6-11-18(14)12-10-15(20-18)17(16)21-13-7-4-3-5-8-13/h3-5,7-8,10,12,14-15H,2,6,9,11H2,1H3/t14-,15-,18+/m0/s1
InChIKeyIZAYXGBWCWBMEF-RLFYNMQTSA-N
MW300.42 g/mol
LogP4.53
Rot. Bonds4

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

(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene (PubChem CID 11012030) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene.

Molecular Properties

Compound Name(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
PubChem CID11012030
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
SMILESCCOC1=C(Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2
InChIInChI=1S/C18H20O2S/c1-2-19-16-14-9-6-11-18(14)12-10-15(20-18)17(16)21-13-7-4-3-5-8-13/h3-5,7-8,10,12,14-15H,2,6,9,11H2,1H3/t14-,15-,18+/m0/s1
InChIKeyIZAYXGBWCWBMEF-RLFYNMQTSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
CID 11459916
(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
CID 11759315
(1S,4R,5R,7S)-5-methyl-10-phenylsulfanyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 12152478

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
The IUPAC name of (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene (CID 11012030) is (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene.
What is the SMILES notation for (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
The canonical SMILES for (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene is CCOC1=C(Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2.
What is the InChIKey of (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
The InChIKey is IZAYXGBWCWBMEF-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H20O2S/c1-2-19-16-14-9-6-11-18(14)12-10-15(20-18)17(16)21-13-7-4-3-5-8-13/h3-5,7-8,10,12,14-15H,2,6,9,11H2,1H3/t14-,15-,18+/m0/s1.
What are the key properties of (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene?
(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene has a molecular weight of 300.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene is sourced from PubChem (CID 11012030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).