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

C14H14O3S — CID 135068326

IUPAC(1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)[C@@H](Sc2ccccc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H14O3S/c1-16-13-10-7-8-11(17-10)14(12(13)15)18-9-5-3-2-4-6-9/h2-8,10-11,13-14H,1H3/t10-,11+,13+,14-/m0/s1
InChIKeyUYCGFKAFPNINRR-UNJBNNCHSA-N
MW262.33 g/mol
LogP2.07
Rot. Bonds3

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

(1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 135068326) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID135068326
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name(1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)[C@@H](Sc2ccccc2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H14O3S/c1-16-13-10-7-8-11(17-10)14(12(13)15)18-9-5-3-2-4-6-9/h2-8,10-11,13-14H,1H3/t10-,11+,13+,14-/m0/s1
InChIKeyUYCGFKAFPNINRR-UNJBNNCHSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975546
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975547
2-Methyl-6-phenylsulfanyloxan-3-one
CID 59942012
5-Methyl-2-phenylsulfanyloxolan-3-one
CID 24975237
(1S,2S,4S,5R)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975829
(1R,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975830
(1S,2R,4R,5R)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975831
(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975832
(2S)-2-methyl-6-phenylsulfanyloxan-3-one
CID 131850846

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 135068326) is (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@H]1C(=O)[C@@H](Sc2ccccc2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UYCGFKAFPNINRR-UNJBNNCHSA-N. The full InChI is InChI=1S/C14H14O3S/c1-16-13-10-7-8-11(17-10)14(12(13)15)18-9-5-3-2-4-6-9/h2-8,10-11,13-14H,1H3/t10-,11+,13+,14-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 262.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2-methoxy-4-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 135068326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).