methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C17H20O4S — CID 10591802

IUPACmethyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)C[C@]2(CSc3ccccc3)CC[C@H]1O2
InChIInChI=1S/C17H20O4S/c1-16(15(19)20-2)13(18)10-17(9-8-14(16)21-17)11-22-12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyDLLOYTJIGBUKIG-OIISXLGYSA-N
MW320.41 g/mol
LogP2.85
Rot. Bonds4

About methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10591802) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10591802
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Namemethyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)C[C@]2(CSc3ccccc3)CC[C@H]1O2
InChIInChI=1S/C17H20O4S/c1-16(15(19)20-2)13(18)10-17(9-8-14(16)21-17)11-22-12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyDLLOYTJIGBUKIG-OIISXLGYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 10591802) is methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@]1(C)C(=O)C[C@]2(CSc3ccccc3)CC[C@H]1O2.
What is the InChIKey of methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DLLOYTJIGBUKIG-OIISXLGYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-16(15(19)20-2)13(18)10-17(9-8-14(16)21-17)11-22-12-6-4-3-5-7-12/h3-7,14H,8-11H2,1-2H3/t14-,16-,17+/m1/s1.
What are the key properties of methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10591802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).