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

C21H26O2S — CID 11393732

IUPAC(1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
SMILESCC1(C)CCC[C@]2(C)C(=O)[C@H](Sc3ccccc3)[C@]3(C)C=C[C@]12O3
InChIInChI=1S/C21H26O2S/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/h5-7,9-10,13-14,17H,8,11-12H2,1-4H3/t17-,19+,20-,21-/m0/s1
InChIKeyBHXLVPGKPMXNDG-NRDMVMEKSA-N
MW342.50 g/mol
LogP5.03
Rot. Bonds2

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

(1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one (PubChem CID 11393732) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one.

Molecular Properties

Compound Name(1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
PubChem CID11393732
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name(1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
SMILESCC1(C)CCC[C@]2(C)C(=O)[C@H](Sc3ccccc3)[C@]3(C)C=C[C@]12O3
InChIInChI=1S/C21H26O2S/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/h5-7,9-10,13-14,17H,8,11-12H2,1-4H3/t17-,19+,20-,21-/m0/s1
InChIKeyBHXLVPGKPMXNDG-NRDMVMEKSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.03
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,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
(1S,6R,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 101274646
(1S,6S,8R,9S)-8-(benzenesulfonyl)-2,2,6,9-tetramethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 398474
(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11011600
(1R,6S,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11119703

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The IUPAC name of (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one (CID 11393732) is (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one.
What is the SMILES notation for (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The canonical SMILES for (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one is CC1(C)CCC[C@]2(C)C(=O)[C@H](Sc3ccccc3)[C@]3(C)C=C[C@]12O3.
What is the InChIKey of (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The InChIKey is BHXLVPGKPMXNDG-NRDMVMEKSA-N. The full InChI is InChI=1S/C21H26O2S/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/h5-7,9-10,13-14,17H,8,11-12H2,1-4H3/t17-,19+,20-,21-/m0/s1.
What are the key properties of (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
(1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one has a molecular weight of 342.50 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one is sourced from PubChem (CID 11393732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).