(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene

C22H24O2S — CID 11110956

IUPAC(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene
SMILESC1=C(/Sc2ccccc2)C[C@H]2C[C@H](OCc3ccccc3)[C@@H](CC/1)O2
InChIInChI=1S/C22H24O2S/c1-3-8-17(9-4-1)16-23-22-15-18-14-20(12-7-13-21(22)24-18)25-19-10-5-2-6-11-19/h1-6,8-12,18,21-22H,7,13-16H2/b20-12+/t18-,21+,22-/m0/s1
InChIKeyGAZBIUOUMPHEGZ-NBPQHTMESA-N
MW352.50 g/mol
LogP5.59
Rot. Bonds5

About (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene

(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene (PubChem CID 11110956) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene.

Molecular Properties

Compound Name(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene
PubChem CID11110956
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene
SMILESC1=C(/Sc2ccccc2)C[C@H]2C[C@H](OCc3ccccc3)[C@@H](CC/1)O2
InChIInChI=1S/C22H24O2S/c1-3-8-17(9-4-1)16-23-22-15-18-14-20(12-7-13-21(22)24-18)25-19-10-5-2-6-11-19/h1-6,8-12,18,21-22H,7,13-16H2/b20-12+/t18-,21+,22-/m0/s1
InChIKeyGAZBIUOUMPHEGZ-NBPQHTMESA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene with MolForge

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Related Compounds

(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene
CID 11046030
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene
CID 10991725
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(1R,2S,3S)-2-methoxy-3-phenylmethoxycyclopentan-1-ol
CID 139810577
(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 67930816
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609

Frequently Asked Questions

What is the IUPAC name of (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene?
The IUPAC name of (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene (CID 11110956) is (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene.
What is the SMILES notation for (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene?
The canonical SMILES for (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene is C1=C(/Sc2ccccc2)C[C@H]2C[C@H](OCc3ccccc3)[C@@H](CC/1)O2.
What is the InChIKey of (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene?
The InChIKey is GAZBIUOUMPHEGZ-NBPQHTMESA-N. The full InChI is InChI=1S/C22H24O2S/c1-3-8-17(9-4-1)16-23-22-15-18-14-20(12-7-13-21(22)24-18)25-19-10-5-2-6-11-19/h1-6,8-12,18,21-22H,7,13-16H2/b20-12+/t18-,21+,22-/m0/s1.
What are the key properties of (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene?
(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene has a molecular weight of 352.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene is sourced from PubChem (CID 11110956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).