(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one

C18H20O2S — CID 10859570

IUPAC(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESCC1(C)CCC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C=C1Sc1ccccc1
InChIInChI=1S/C18H20O2S/c1-18(2)9-8-12(19)15-13-10-14(17(20-13)16(15)18)21-11-6-4-3-5-7-11/h3-7,10,13,15-17H,8-9H2,1-2H3/t13-,15-,16-,17+/m1/s1
InChIKeyXQPREAXXNOXVLQ-DZUCGIPZSA-N
MW300.42 g/mol
LogP4.07
Rot. Bonds2

About (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one

(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 10859570) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID10859570
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESCC1(C)CCC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C=C1Sc1ccccc1
InChIInChI=1S/C18H20O2S/c1-18(2)9-8-12(19)15-13-10-14(17(20-13)16(15)18)21-11-6-4-3-5-7-11/h3-7,10,13,15-17H,8-9H2,1-2H3/t13-,15-,16-,17+/m1/s1
InChIKeyXQPREAXXNOXVLQ-DZUCGIPZSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
(3aS,7aR)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268226
(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10858631
(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10968720
(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11022030
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136
(3R,3aS,5S,7aS)-3-tert-butyl-7,7-dimethyl-5-(2-phenylsulfanylpropan-2-yl)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 101696231
(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268227

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (CID 10859570) is (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is CC1(C)CCC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C=C1Sc1ccccc1.
What is the InChIKey of (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is XQPREAXXNOXVLQ-DZUCGIPZSA-N. The full InChI is InChI=1S/C18H20O2S/c1-18(2)9-8-12(19)15-13-10-14(17(20-13)16(15)18)21-11-6-4-3-5-7-11/h3-7,10,13,15-17H,8-9H2,1-2H3/t13-,15-,16-,17+/m1/s1.
What are the key properties of (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 300.42 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 10859570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).