(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one

C22H26O2S — CID 11046448

IUPAC(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one
SMILESC=CCC[C@]12C=C[C@@]3(CC[C@@H](CSc4ccccc4)[C@H]3CC(=O)C1)O2
InChIInChI=1S/C22H26O2S/c1-2-3-10-21-12-13-22(24-21)11-9-17(20(22)14-18(23)15-21)16-25-19-7-5-4-6-8-19/h2,4-8,12-13,17,20H,1,3,9-11,14-16H2/t17-,20+,21-,22+/m0/s1
InChIKeyUEKDHPIZEITTIY-KVJIRVJXSA-N
MW354.51 g/mol
LogP5.20
Rot. Bonds6

About (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one

(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one (PubChem CID 11046448) has the molecular formula C22H26O2S and a molecular weight of 354.51 g/mol. Its IUPAC name is (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one.

Molecular Properties

Compound Name(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one
PubChem CID11046448
Molecular FormulaC22H26O2S
Molecular Weight354.51 g/mol
Exact Mass354.17
IUPAC Name(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one
SMILESC=CCC[C@]12C=C[C@@]3(CC[C@@H](CSc4ccccc4)[C@H]3CC(=O)C1)O2
InChIInChI=1S/C22H26O2S/c1-2-3-10-21-12-13-22(24-21)11-9-17(20(22)14-18(23)15-21)16-25-19-7-5-4-6-8-19/h2,4-8,12-13,17,20H,1,3,9-11,14-16H2/t17-,20+,21-,22+/m0/s1
InChIKeyUEKDHPIZEITTIY-KVJIRVJXSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one with MolForge

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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
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136
(1R,5R,6R,9S,12R)-6-methyl-12-[(4-methylphenyl)sulfonylmethyl]-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-10-en-3-one
CID 101057106
(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one
CID 177423335

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one?
The IUPAC name of (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one (CID 11046448) is (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one.
What is the SMILES notation for (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one?
The canonical SMILES for (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one is C=CCC[C@]12C=C[C@@]3(CC[C@@H](CSc4ccccc4)[C@H]3CC(=O)C1)O2.
What is the InChIKey of (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one?
The InChIKey is UEKDHPIZEITTIY-KVJIRVJXSA-N. The full InChI is InChI=1S/C22H26O2S/c1-2-3-10-21-12-13-22(24-21)11-9-17(20(22)14-18(23)15-21)16-25-19-7-5-4-6-8-19/h2,4-8,12-13,17,20H,1,3,9-11,14-16H2/t17-,20+,21-,22+/m0/s1.
What are the key properties of (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one?
(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one has a molecular weight of 354.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one is sourced from PubChem (CID 11046448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).