methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

C16H18O4S — CID 10662435

IUPACmethyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)O[C@@H]1C[C@@H]2Sc1ccccc1
InChIInChI=1S/C16H18O4S/c1-16-9-11(17)14(15(18)19-2)12(20-16)8-13(16)21-10-6-4-3-5-7-10/h3-7,12-14H,8-9H2,1-2H3/t12-,13+,14?,16-/m1/s1
InChIKeyOQUXBVXRXLYHCT-LBEMJPCMSA-N
MW306.38 g/mol
LogP2.46
Rot. Bonds3

About methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10662435) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10662435
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]2(C)O[C@@H]1C[C@@H]2Sc1ccccc1
InChIInChI=1S/C16H18O4S/c1-16-9-11(17)14(15(18)19-2)12(20-16)8-13(16)21-10-6-4-3-5-7-10/h3-7,12-14H,8-9H2,1-2H3/t12-,13+,14?,16-/m1/s1
InChIKeyOQUXBVXRXLYHCT-LBEMJPCMSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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'}

Analyze methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3R)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70681051
methyl (2S,3R)-3-(3-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70685252
methyl (2R,3R)-3-(5-phenylthiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70687402
methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70683176
methyl (2S,3R)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695772
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
6-Cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728733
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10361432
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 10870496
methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
CID 10990423
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982338

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 10662435) is methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(=O)C[C@@]2(C)O[C@@H]1C[C@@H]2Sc1ccccc1.
What is the InChIKey of methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is OQUXBVXRXLYHCT-LBEMJPCMSA-N. The full InChI is InChI=1S/C16H18O4S/c1-16-9-11(17)14(15(18)19-2)12(20-16)8-13(16)21-10-6-4-3-5-7-10/h3-7,12-14H,8-9H2,1-2H3/t12-,13+,14?,16-/m1/s1.
What are the key properties of methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10662435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).