methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H22O5S — CID 11793003

IUPACmethyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@@]2(CSc3ccccc3)O[C@@H]1C[C@@H]2C
InChIInChI=1S/C19H22O5S/c1-12-9-15-17(18(21)22-3)16(23-13(2)20)10-19(12,24-15)11-25-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3/t12-,15+,19-/m0/s1
InChIKeyMCFJLEZWSDVLOO-HGQUKEQDSA-N
MW362.45 g/mol
LogP3.34
Rot. Bonds5

About methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11793003) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11793003
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namemethyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@@]2(CSc3ccccc3)O[C@@H]1C[C@@H]2C
InChIInChI=1S/C19H22O5S/c1-12-9-15-17(18(21)22-3)16(23-13(2)20)10-19(12,24-15)11-25-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3/t12-,15+,19-/m0/s1
InChIKeyMCFJLEZWSDVLOO-HGQUKEQDSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11793003) is methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(OC(C)=O)C[C@@]2(CSc3ccccc3)O[C@@H]1C[C@@H]2C.
What is the InChIKey of methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MCFJLEZWSDVLOO-HGQUKEQDSA-N. The full InChI is InChI=1S/C19H22O5S/c1-12-9-15-17(18(21)22-3)16(23-13(2)20)10-19(12,24-15)11-25-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3/t12-,15+,19-/m0/s1.
What are the key properties of methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11793003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).