2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene

C26H32O2S — CID 102587666

IUPAC2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene
SMILESCCOCC1=C(C2=CCCC2)C23CCCC2C(OCC)=CC13Sc1ccccc1
InChIInChI=1S/C26H32O2S/c1-3-27-18-22-24(19-11-8-9-12-19)25-16-10-15-21(25)23(28-4-2)17-26(22,25)29-20-13-6-5-7-14-20/h5-7,11,13-14,17,21H,3-4,8-10,12,15-16,18H2,1-2H3
InChIKeyWXCDJLVIHRMZAM-UHFFFAOYSA-N
MW408.61 g/mol
LogP6.70
Rot. Bonds8

About 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene

2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene (PubChem CID 102587666) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene.

Molecular Properties

Compound Name2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene
PubChem CID102587666
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene
SMILESCCOCC1=C(C2=CCCC2)C23CCCC2C(OCC)=CC13Sc1ccccc1
InChIInChI=1S/C26H32O2S/c1-3-27-18-22-24(19-11-8-9-12-19)25-16-10-15-21(25)23(28-4-2)17-26(22,25)29-20-13-6-5-7-14-20/h5-7,11,13-14,17,21H,3-4,8-10,12,15-16,18H2,1-2H3
InChIKeyWXCDJLVIHRMZAM-UHFFFAOYSA-N
XLogP6.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-3a,6a-dimethyl-6-phenylsulfanyl-5-prop-2-enoxy-1,2,3,4-tetrahydropentalene
CID 10447555
(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 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene?
The IUPAC name of 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene (CID 102587666) is 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene.
What is the SMILES notation for 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene?
The canonical SMILES for 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene is CCOCC1=C(C2=CCCC2)C23CCCC2C(OCC)=CC13Sc1ccccc1.
What is the InChIKey of 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene?
The InChIKey is WXCDJLVIHRMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2S/c1-3-27-18-22-24(19-11-8-9-12-19)25-16-10-15-21(25)23(28-4-2)17-26(22,25)29-20-13-6-5-7-14-20/h5-7,11,13-14,17,21H,3-4,8-10,12,15-16,18H2,1-2H3.
What are the key properties of 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene?
2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene has a molecular weight of 408.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenten-1-yl)-6-ethoxy-3-(ethoxymethyl)-4-phenylsulfanyltricyclo[5.3.0.01,4]deca-2,5-diene is sourced from PubChem (CID 102587666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).