(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

C16H16O2S — CID 11065588

IUPAC(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESO=C1C(Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2
InChIInChI=1S/C16H16O2S/c17-14-12-7-4-9-16(12)10-8-13(18-16)15(14)19-11-5-2-1-3-6-11/h1-3,5-6,8,10,12-13,15H,4,7,9H2/t12-,13-,15?,16+/m0/s1
InChIKeySATWFEGHKHBCON-CMHZKVDGSA-N
MW272.37 g/mol
LogP3.22
Rot. Bonds2

About (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (PubChem CID 11065588) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
PubChem CID11065588
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESO=C1C(Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2
InChIInChI=1S/C16H16O2S/c17-14-12-7-4-9-16(12)10-8-13(18-16)15(14)19-11-5-2-1-3-6-11/h1-3,5-6,8,10,12-13,15H,4,7,9H2/t12-,13-,15?,16+/m0/s1
InChIKeySATWFEGHKHBCON-CMHZKVDGSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
1-Phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969227
(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 10611520
(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10858631
(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11011600
(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one
CID 11046448
(1R,6S,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11119703
(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
CID 11459916
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136
1-(6-Oxaspiro[4.5]decan-9-yl)-2-phenylsulfanylethanone
CID 79921710
(1S,5R,7S)-8-(4-methylphenyl)sulfanyl-11-oxatricyclo[5.3.1.01,5]undecan-9-one
CID 102397210
(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 102397217

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The IUPAC name of (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (CID 11065588) is (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.
What is the SMILES notation for (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The canonical SMILES for (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is O=C1C(Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2.
What is the InChIKey of (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The InChIKey is SATWFEGHKHBCON-CMHZKVDGSA-N. The full InChI is InChI=1S/C16H16O2S/c17-14-12-7-4-9-16(12)10-8-13(18-16)15(14)19-11-5-2-1-3-6-11/h1-3,5-6,8,10,12-13,15H,4,7,9H2/t12-,13-,15?,16+/m0/s1.
What are the key properties of (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one has a molecular weight of 272.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is sourced from PubChem (CID 11065588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).