methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C18H20O5S — CID 10521682

IUPACmethyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@H]2CC[C@]1(CSc1ccccc1)O2
InChIInChI=1S/C18H20O5S/c1-12(19)22-15-10-13-8-9-18(23-13,16(15)17(20)21-2)11-24-14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyNXDYBECYUDVHRB-FZKQIMNGSA-N
MW348.42 g/mol
LogP3.09
Rot. Bonds5

About methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10521682) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID10521682
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Namemethyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@H]2CC[C@]1(CSc1ccccc1)O2
InChIInChI=1S/C18H20O5S/c1-12(19)22-15-10-13-8-9-18(23-13,16(15)17(20)21-2)11-24-14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyNXDYBECYUDVHRB-FZKQIMNGSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691565
Methyl 3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70695768
Methyl 3-(5-phenylthiophen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691568
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
Tert-butyl 2-methyl-6-oxo-4-phenyl-5-thiophen-2-ylpyran-3-carboxylate
CID 132529191
Tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
CID 132529192
(1S,4S,9S)-4,9-dimethyl-4-phenylsulfanyl-2,5-dioxatricyclo[7.3.1.03,7]trideca-3(7),11-diene-6,8-dione
CID 134973794
[(1R)-3-formyl-2,4,4-trimethylcyclohex-2-en-1-yl] (3Z)-4-phenylsulfanylhexa-3,5-dienoate
CID 5384914
4-Methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
CID 123921694
4-hydroxy-3-(2-propyl-3H-furan-2-yl)-6-(1-thiophen-2-ylbutan-2-yl)pyran-2-one
CID 141588217
3-[2-(cyclopropylmethyl)-3H-furan-2-yl]-4-hydroxy-6-(1-thiophen-2-ylbutan-2-yl)pyran-2-one
CID 141588241
4-hydroxy-3-(5-methyl-2-propyl-3H-furan-2-yl)-6-(1-thiophen-2-ylbutan-2-yl)pyran-2-one
CID 141588276

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10521682) is methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(OC(C)=O)C[C@H]2CC[C@]1(CSc1ccccc1)O2.
What is the InChIKey of methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NXDYBECYUDVHRB-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H20O5S/c1-12(19)22-15-10-13-8-9-18(23-13,16(15)17(20)21-2)11-24-14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-acetyloxy-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10521682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).