(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene

C21H22O2S — CID 11046030

IUPAC(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene
SMILESC1=C(Sc2ccccc2)CC[C@H]2O[C@@H]1C[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H22O2S/c1-3-7-16(8-4-1)15-22-21-14-17-13-19(11-12-20(21)23-17)24-18-9-5-2-6-10-18/h1-10,13,17,20-21H,11-12,14-15H2/t17-,20+,21-/m0/s1
InChIKeyLTHLJRDCPUCJLW-WMQCIHAUSA-N
MW338.47 g/mol
LogP5.20
Rot. Bonds5

About (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene

(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene (PubChem CID 11046030) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene.

Molecular Properties

Compound Name(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene
PubChem CID11046030
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene
SMILESC1=C(Sc2ccccc2)CC[C@H]2O[C@@H]1C[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H22O2S/c1-3-7-16(8-4-1)15-22-21-14-17-13-19(11-12-20(21)23-17)24-18-9-5-2-6-10-18/h1-10,13,17,20-21H,11-12,14-15H2/t17-,20+,21-/m0/s1
InChIKeyLTHLJRDCPUCJLW-WMQCIHAUSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene with MolForge

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Related Compounds

(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene
CID 10991725
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene
CID 11110956
(1R,4S,6R)-2-chloro-6-phenylmethoxy-7-oxabicyclo[2.2.1]hept-2-ene
CID 134896286
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(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,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,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene?
The IUPAC name of (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene (CID 11046030) is (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene.
What is the SMILES notation for (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene?
The canonical SMILES for (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene is C1=C(Sc2ccccc2)CC[C@H]2O[C@@H]1C[C@@H]2OCc1ccccc1.
What is the InChIKey of (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene?
The InChIKey is LTHLJRDCPUCJLW-WMQCIHAUSA-N. The full InChI is InChI=1S/C21H22O2S/c1-3-7-16(8-4-1)15-22-21-14-17-13-19(11-12-20(21)23-17)24-18-9-5-2-6-10-18/h1-10,13,17,20-21H,11-12,14-15H2/t17-,20+,21-/m0/s1.
What are the key properties of (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene?
(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene has a molecular weight of 338.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene is sourced from PubChem (CID 11046030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).