(1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol

C21H28O2S — CID 101274649

IUPAC(1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](O)[C@H](Sc3ccccc3)[C@]3(C)C=C[C@]12O3
InChIInChI=1S/C21H28O2S/c1-18(2)11-8-12-19(3)16(22)17(24-15-9-6-5-7-10-15)20(4)13-14-21(18,19)23-20/h5-7,9-10,13-14,16-17,22H,8,11-12H2,1-4H3/t16-,17-,19+,20-,21-/m0/s1
InChIKeyZMJZYXZTADFZRW-WJRACZLCSA-N
MW344.52 g/mol
LogP4.82
Rot. Bonds2

About (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol

(1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol (PubChem CID 101274649) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol.

Molecular Properties

Compound Name(1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol
PubChem CID101274649
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name(1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](O)[C@H](Sc3ccccc3)[C@]3(C)C=C[C@]12O3
InChIInChI=1S/C21H28O2S/c1-18(2)11-8-12-19(3)16(22)17(24-15-9-6-5-7-10-15)20(4)13-14-21(18,19)23-20/h5-7,9-10,13-14,16-17,22H,8,11-12H2,1-4H3/t16-,17-,19+,20-,21-/m0/s1
InChIKeyZMJZYXZTADFZRW-WJRACZLCSA-N
XLogP4.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol?
The IUPAC name of (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol (CID 101274649) is (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol.
What is the SMILES notation for (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol?
The canonical SMILES for (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol is CC1(C)CCC[C@]2(C)[C@@H](O)[C@H](Sc3ccccc3)[C@]3(C)C=C[C@]12O3.
What is the InChIKey of (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol?
The InChIKey is ZMJZYXZTADFZRW-WJRACZLCSA-N. The full InChI is InChI=1S/C21H28O2S/c1-18(2)11-8-12-19(3)16(22)17(24-15-9-6-5-7-10-15)20(4)13-14-21(18,19)23-20/h5-7,9-10,13-14,16-17,22H,8,11-12H2,1-4H3/t16-,17-,19+,20-,21-/m0/s1.
What are the key properties of (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol?
(1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol has a molecular weight of 344.52 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,8S,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-ol is sourced from PubChem (CID 101274649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).