(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C14H14O3S — CID 138975547

IUPAC(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@H](O1)[C@@H](O)C(=O)[C@H]2Sc1ccccc1
InChIInChI=1S/C14H14O3S/c1-14-8-7-10(17-14)11(15)12(16)13(14)18-9-5-3-2-4-6-9/h2-8,10-11,13,15H,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyOAYIOODPQQFRKJ-OIMNJJJWSA-N
MW262.33 g/mol
LogP1.80
Rot. Bonds2

About (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138975547) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138975547
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@H](O1)[C@@H](O)C(=O)[C@H]2Sc1ccccc1
InChIInChI=1S/C14H14O3S/c1-14-8-7-10(17-14)11(15)12(16)13(14)18-9-5-3-2-4-6-9/h2-8,10-11,13,15H,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyOAYIOODPQQFRKJ-OIMNJJJWSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 70171741
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975832
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one
CID 123536630
(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
CID 10868595
(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126284059
2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
CID 14692295
(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 100991266
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 138975547) is (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@]12C=C[C@H](O1)[C@@H](O)C(=O)[C@H]2Sc1ccccc1.
What is the InChIKey of (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OAYIOODPQQFRKJ-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H14O3S/c1-14-8-7-10(17-14)11(15)12(16)13(14)18-9-5-3-2-4-6-9/h2-8,10-11,13,15H,1H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 262.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138975547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).