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

C21H26O5S — CID 10762990

IUPACmethyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@]2(C(C)C)CC[C@@]1(CSc1ccccc1)O2
InChIInChI=1S/C21H26O5S/c1-14(2)20-10-11-21(26-20,13-27-16-8-6-5-7-9-16)18(19(23)24-4)17(12-20)25-15(3)22/h5-9,14H,10-13H2,1-4H3/t20-,21-/m0/s1
InChIKeyLBQUFGOEBXYJTG-SFTDATJTSA-N
MW390.50 g/mol
LogP4.12
Rot. Bonds6

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

methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10762990) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID10762990
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Namemethyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@]2(C(C)C)CC[C@@]1(CSc1ccccc1)O2
InChIInChI=1S/C21H26O5S/c1-14(2)20-10-11-21(26-20,13-27-16-8-6-5-7-9-16)18(19(23)24-4)17(12-20)25-15(3)22/h5-9,14H,10-13H2,1-4H3/t20-,21-/m0/s1
InChIKeyLBQUFGOEBXYJTG-SFTDATJTSA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(2E)-2-[[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]methylidene]butanal
CID 134872744
methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate
CID 134875647
methyl (E)-3-[(6S)-4-methoxy-3-[(1S,2S)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]cyclohex-3-ene-1-carbonyl]-2-oxo-1-oxaspiro[4.5]deca-3,8-dien-6-yl]-2-methylprop-2-enoate
CID 134916320
Methyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate
CID 140093285
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
3-[2-(cyclopropylmethyl)-5-methyl-3H-furan-2-yl]-4-hydroxy-6-(1-thiophen-2-ylbutan-2-yl)pyran-2-one
CID 141588269
4-hydroxy-3-(5-methyl-2-propyl-3H-furan-2-yl)-6-(1-thiophen-2-ylbutan-2-yl)pyran-2-one
CID 141588276
methyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanyl-2-phenylpropanoate
CID 143173300
methyl (1R,5R)-3-acetyloxy-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10500614

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10762990) is methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(OC(C)=O)C[C@]2(C(C)C)CC[C@@]1(CSc1ccccc1)O2.
What is the InChIKey of methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is LBQUFGOEBXYJTG-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26O5S/c1-14(2)20-10-11-21(26-20,13-27-16-8-6-5-7-9-16)18(19(23)24-4)17(12-20)25-15(3)22/h5-9,14H,10-13H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 390.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-acetyloxy-1-(phenylsulfanylmethyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10762990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).