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

C19H24O4S — CID 10641475

IUPACmethyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(CSc3ccccc3)CC[C@]1(C(C)C)O2
InChIInChI=1S/C19H24O4S/c1-13(2)19-10-9-18(23-19,11-15(20)16(19)17(21)22-3)12-24-14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3/t16?,18-,19-/m1/s1
InChIKeyVDNWEQXRFRSUBN-VOBHOPKGSA-N
MW348.46 g/mol
LogP3.48
Rot. Bonds5

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

methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10641475) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10641475
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Namemethyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(CSc3ccccc3)CC[C@]1(C(C)C)O2
InChIInChI=1S/C19H24O4S/c1-13(2)19-10-9-18(23-19,11-15(20)16(19)17(21)22-3)12-24-14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3/t16?,18-,19-/m1/s1
InChIKeyVDNWEQXRFRSUBN-VOBHOPKGSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.48
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,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 10641475) is methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(=O)C[C@@]2(CSc3ccccc3)CC[C@]1(C(C)C)O2.
What is the InChIKey of methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VDNWEQXRFRSUBN-VOBHOPKGSA-N. The full InChI is InChI=1S/C19H24O4S/c1-13(2)19-10-9-18(23-19,11-15(20)16(19)17(21)22-3)12-24-14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3/t16?,18-,19-/m1/s1.
What are the key properties of methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 348.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10641475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).