(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene

C17H18OS — CID 102461904

IUPAC(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene
SMILESC=C1[C@@H]2CC[C@@H]3O[C@@H](C=C[C@@H]32)[C@H]1Sc1ccccc1
InChIInChI=1S/C17H18OS/c1-11-13-7-9-15-14(13)8-10-16(18-15)17(11)19-12-5-3-2-4-6-12/h2-6,8,10,13-17H,1,7,9H2/t13-,14+,15-,16-,17-/m0/s1
InChIKeyMCWIGJXOHKXXJQ-QEOTZNIISA-N
MW270.40 g/mol
LogP4.07
Rot. Bonds2

About (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene

(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene (PubChem CID 102461904) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene.

Molecular Properties

Compound Name(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene
PubChem CID102461904
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene
SMILESC=C1[C@@H]2CC[C@@H]3O[C@@H](C=C[C@@H]32)[C@H]1Sc1ccccc1
InChIInChI=1S/C17H18OS/c1-11-13-7-9-15-14(13)8-10-16(18-15)17(11)19-12-5-3-2-4-6-12/h2-6,8,10,13-17H,1,7,9H2/t13-,14+,15-,16-,17-/m0/s1
InChIKeyMCWIGJXOHKXXJQ-QEOTZNIISA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
CID 11459916
(1S,4R,5R,7S)-5-methyl-10-phenylsulfanyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 12152478

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene?
The IUPAC name of (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene (CID 102461904) is (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene.
What is the SMILES notation for (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene?
The canonical SMILES for (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene is C=C1[C@@H]2CC[C@@H]3O[C@@H](C=C[C@@H]32)[C@H]1Sc1ccccc1.
What is the InChIKey of (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene?
The InChIKey is MCWIGJXOHKXXJQ-QEOTZNIISA-N. The full InChI is InChI=1S/C17H18OS/c1-11-13-7-9-15-14(13)8-10-16(18-15)17(11)19-12-5-3-2-4-6-12/h2-6,8,10,13-17H,1,7,9H2/t13-,14+,15-,16-,17-/m0/s1.
What are the key properties of (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene?
(1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene has a molecular weight of 270.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,8R)-3-methylidene-2-phenylsulfanyl-11-oxatricyclo[5.3.1.04,8]undec-9-ene is sourced from PubChem (CID 102461904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).