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

C16H18O4S — CID 10638364

IUPACmethyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2CC[C@]1(CSc1ccccc1)O2
InChIInChI=1S/C16H18O4S/c1-19-15(18)14-13(17)9-11-7-8-16(14,20-11)10-21-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-,14?,16-/m1/s1
InChIKeyGHLYBYJZSPIVRA-YTXUZFAGSA-N
MW306.38 g/mol
LogP2.46
Rot. Bonds4

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

methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10638364) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10638364
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2CC[C@]1(CSc1ccccc1)O2
InChIInChI=1S/C16H18O4S/c1-19-15(18)14-13(17)9-11-7-8-16(14,20-11)10-21-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-,14?,16-/m1/s1
InChIKeyGHLYBYJZSPIVRA-YTXUZFAGSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.46
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 (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 10638364) is methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(=O)C[C@H]2CC[C@]1(CSc1ccccc1)O2.
What is the InChIKey of methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GHLYBYJZSPIVRA-YTXUZFAGSA-N. The full InChI is InChI=1S/C16H18O4S/c1-19-15(18)14-13(17)9-11-7-8-16(14,20-11)10-21-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-,14?,16-/m1/s1.
What are the key properties of methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10638364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).