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

C17H18OS — CID 11459916

IUPAC(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
SMILESC=C1[C@H](Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2
InChIInChI=1S/C17H18OS/c1-12-14-8-5-10-17(14)11-9-15(18-17)16(12)19-13-6-3-2-4-7-13/h2-4,6-7,9,11,14-16H,1,5,8,10H2/t14-,15-,16-,17+/m0/s1
InChIKeyDBHCRTYHNQWLDC-LUKYLMHMSA-N
MW270.40 g/mol
LogP4.21
Rot. Bonds2

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

(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene (PubChem CID 11459916) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene.

Molecular Properties

Compound Name(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
PubChem CID11459916
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
SMILESC=C1[C@H](Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2
InChIInChI=1S/C17H18OS/c1-12-14-8-5-10-17(14)11-9-15(18-17)16(12)19-13-6-3-2-4-7-13/h2-4,6-7,9,11,14-16H,1,5,8,10H2/t14-,15-,16-,17+/m0/s1
InChIKeyDBHCRTYHNQWLDC-LUKYLMHMSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene with MolForge

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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
(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367653
(1R,2R,5R)-3-methylidene-2-phenylsulfanyl-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 176428908
(1R,5R,8S)-6-ethoxy-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
CID 11012030
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588
(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
CID 11759315
(1S,4R,5R,7S)-5-methyl-10-phenylsulfanyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 12152478
(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367651
(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene
CID 102461904

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene?
The IUPAC name of (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene (CID 11459916) is (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene.
What is the SMILES notation for (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene?
The canonical SMILES for (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene is C=C1[C@H](Sc2ccccc2)[C@@H]2C=C[C@@]3(CCC[C@@H]13)O2.
What is the InChIKey of (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene?
The InChIKey is DBHCRTYHNQWLDC-LUKYLMHMSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-14-8-5-10-17(14)11-9-15(18-17)16(12)19-13-6-3-2-4-7-13/h2-4,6-7,9,11,14-16H,1,5,8,10H2/t14-,15-,16-,17+/m0/s1.
What are the key properties of (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene?
(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene has a molecular weight of 270.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene is sourced from PubChem (CID 11459916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).