[(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate

C23H30O4S — CID 101348388

IUPAC[(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@]23OC(C)(C)[C@@H](C[C@@H](Sc4ccccc4)[C@]12C)[C@H]3O
InChIInChI=1S/C23H30O4S/c1-14-11-12-18(26-15(2)24)22(5)19(28-16-9-7-6-8-10-16)13-17-20(25)23(14,22)27-21(17,3)4/h6-11,17-20,25H,12-13H2,1-5H3/t17-,18-,19+,20+,22-,23-/m0/s1
InChIKeyIPWFIPIUYXCNFP-SNBMUADNSA-N
MW402.56 g/mol
LogP4.36
Rot. Bonds3

About [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate

[(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate (PubChem CID 101348388) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
PubChem CID101348388
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name[(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@]23OC(C)(C)[C@@H](C[C@@H](Sc4ccccc4)[C@]12C)[C@H]3O
InChIInChI=1S/C23H30O4S/c1-14-11-12-18(26-15(2)24)22(5)19(28-16-9-7-6-8-10-16)13-17-20(25)23(14,22)27-21(17,3)4/h6-11,17-20,25H,12-13H2,1-5H3/t17-,18-,19+,20+,22-,23-/m0/s1
InChIKeyIPWFIPIUYXCNFP-SNBMUADNSA-N
XLogP4.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
The IUPAC name of [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate (CID 101348388) is [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate.
What is the SMILES notation for [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
The canonical SMILES for [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@]23OC(C)(C)[C@@H](C[C@@H](Sc4ccccc4)[C@]12C)[C@H]3O.
What is the InChIKey of [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
The InChIKey is IPWFIPIUYXCNFP-SNBMUADNSA-N. The full InChI is InChI=1S/C23H30O4S/c1-14-11-12-18(26-15(2)24)22(5)19(28-16-9-7-6-8-10-16)13-17-20(25)23(14,22)27-21(17,3)4/h6-11,17-20,25H,12-13H2,1-5H3/t17-,18-,19+,20+,22-,23-/m0/s1.
What are the key properties of [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate?
[(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate has a molecular weight of 402.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate is sourced from PubChem (CID 101348388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).