(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene

C21H28OS — CID 10991093

IUPAC(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene
SMILESCO[C@@H]1[C@@H]2C(Sc3ccccc3)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C
InChIInChI=1S/C21H28OS/c1-19-12-8-13-21(19,3)20(2)14-11-16(17(19)18(20)22-4)23-15-9-6-5-7-10-15/h5-7,9-11,17-18H,8,12-14H2,1-4H3/t17-,18+,19-,20+,21-/m0/s1
InChIKeyBCNKSRGKVAHNAY-LUYSREMJSA-N
MW328.52 g/mol
LogP5.91
Rot. Bonds3

About (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene

(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene (PubChem CID 10991093) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene.

Molecular Properties

Compound Name(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene
PubChem CID10991093
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene
SMILESCO[C@@H]1[C@@H]2C(Sc3ccccc3)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C
InChIInChI=1S/C21H28OS/c1-19-12-8-13-21(19,3)20(2)14-11-16(17(19)18(20)22-4)23-15-9-6-5-7-10-15/h5-7,9-11,17-18H,8,12-14H2,1-4H3/t17-,18+,19-,20+,21-/m0/s1
InChIKeyBCNKSRGKVAHNAY-LUYSREMJSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene with MolForge

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Launch Full Analysis

Related Compounds

(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 11232790
(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane
CID 10937141
(1S,4R,5R,7S)-5-methyl-10-phenylsulfanyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 12152478
(1S,2R,4R)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 15249253
1,7,7-Trimethyl-2-(2-phenylsulfanylethoxy)bicyclo[2.2.1]heptane
CID 80393373
(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 100929196
(1S,5S,8S,11R)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane
CID 100966524
(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
CID 100966531
(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane
CID 101472934
(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 102074748

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene?
The IUPAC name of (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene (CID 10991093) is (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene.
What is the SMILES notation for (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene?
The canonical SMILES for (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene is CO[C@@H]1[C@@H]2C(Sc3ccccc3)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C.
What is the InChIKey of (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene?
The InChIKey is BCNKSRGKVAHNAY-LUYSREMJSA-N. The full InChI is InChI=1S/C21H28OS/c1-19-12-8-13-21(19,3)20(2)14-11-16(17(19)18(20)22-4)23-15-9-6-5-7-10-15/h5-7,9-11,17-18H,8,12-14H2,1-4H3/t17-,18+,19-,20+,21-/m0/s1.
What are the key properties of (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene?
(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene has a molecular weight of 328.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene is sourced from PubChem (CID 10991093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).