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

C19H22O5S — CID 10594822

IUPACmethyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@@]2(C)CC[C@]1(CSc1ccccc1)O2
InChIInChI=1S/C19H22O5S/c1-13(20)23-15-11-18(2)9-10-19(24-18,16(15)17(21)22-3)12-25-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyQPQVTRZDTSQTOE-RTBURBONSA-N
MW362.45 g/mol
LogP3.48
Rot. Bonds5

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

methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10594822) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID10594822
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namemethyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@@]2(C)CC[C@]1(CSc1ccccc1)O2
InChIInChI=1S/C19H22O5S/c1-13(20)23-15-11-18(2)9-10-19(24-18,16(15)17(21)22-3)12-25-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyQPQVTRZDTSQTOE-RTBURBONSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
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
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
3-Benzyl-5,5-dimethyl-4-(4-methylsulfanylphenyl)furan-2-one
CID 19361706
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10594822) is methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(OC(C)=O)C[C@@]2(C)CC[C@]1(CSc1ccccc1)O2.
What is the InChIKey of methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is QPQVTRZDTSQTOE-RTBURBONSA-N. The full InChI is InChI=1S/C19H22O5S/c1-13(20)23-15-11-18(2)9-10-19(24-18,16(15)17(21)22-3)12-25-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1S,5R)-3-acetyloxy-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.48, 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-5-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10594822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).