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

C10H14O2S — CID 100975822

IUPAC(1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCS[C@@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C10H14O2S/c1-6-8-4-5-10(12-8,13-3)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m1/s1
InChIKeyPDKASUHLMZOUSM-BDNRQGISSA-N
MW198.29 g/mol
LogP1.86
Rot. Bonds1

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

(1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100975822) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100975822
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCS[C@@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C10H14O2S/c1-6-8-4-5-10(12-8,13-3)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m1/s1
InChIKeyPDKASUHLMZOUSM-BDNRQGISSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100975822) is (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CS[C@@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PDKASUHLMZOUSM-BDNRQGISSA-N. The full InChI is InChI=1S/C10H14O2S/c1-6-8-4-5-10(12-8,13-3)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m1/s1.
What are the key properties of (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 198.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2,4-dimethyl-1-methylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100975822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).