(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol

C21H28O3S — CID 101348387

IUPAC(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol
SMILESCC1=CC[C@H](O)[C@@]2(C)[C@H](Sc3ccccc3)C[C@H]3[C@@H](O)[C@@]12OC3(C)C
InChIInChI=1S/C21H28O3S/c1-13-10-11-16(22)20(4)17(25-14-8-6-5-7-9-14)12-15-18(23)21(13,20)24-19(15,2)3/h5-10,15-18,22-23H,11-12H2,1-4H3/t15-,16-,17+,18+,20-,21-/m0/s1
InChIKeyLGWPXOYVPPSPPS-WDPSMDGFSA-N
MW360.52 g/mol
LogP3.79
Rot. Bonds2

About (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol

(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol (PubChem CID 101348387) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol.

Molecular Properties

Compound Name(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol
PubChem CID101348387
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol
SMILESCC1=CC[C@H](O)[C@@]2(C)[C@H](Sc3ccccc3)C[C@H]3[C@@H](O)[C@@]12OC3(C)C
InChIInChI=1S/C21H28O3S/c1-13-10-11-16(22)20(4)17(25-14-8-6-5-7-9-14)12-15-18(23)21(13,20)24-19(15,2)3/h5-10,15-18,22-23H,11-12H2,1-4H3/t15-,16-,17+,18+,20-,21-/m0/s1
InChIKeyLGWPXOYVPPSPPS-WDPSMDGFSA-N
XLogP3.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol
CID 101348384
(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol
CID 101348386
[(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
[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
CID 101348389

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol?
The IUPAC name of (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol (CID 101348387) is (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol.
What is the SMILES notation for (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol?
The canonical SMILES for (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol is CC1=CC[C@H](O)[C@@]2(C)[C@H](Sc3ccccc3)C[C@H]3[C@@H](O)[C@@]12OC3(C)C.
What is the InChIKey of (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol?
The InChIKey is LGWPXOYVPPSPPS-WDPSMDGFSA-N. The full InChI is InChI=1S/C21H28O3S/c1-13-10-11-16(22)20(4)17(25-14-8-6-5-7-9-14)12-15-18(23)21(13,20)24-19(15,2)3/h5-10,15-18,22-23H,11-12H2,1-4H3/t15-,16-,17+,18+,20-,21-/m0/s1.
What are the key properties of (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol?
(1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol has a molecular weight of 360.52 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,9S,12R)-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-5,12-diol is sourced from PubChem (CID 101348387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).