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

C15H16O2S — CID 138975730

IUPAC(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]12C=C[C@@](C)(O1)[C@H](Sc1ccccc1)C(=O)C2
InChIInChI=1S/C15H16O2S/c1-14-8-9-15(2,17-14)13(12(16)10-14)18-11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyPKGDBHUYYLQVEF-QLFBSQMISA-N
MW260.36 g/mol
LogP3.22
Rot. Bonds2

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

(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138975730) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138975730
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]12C=C[C@@](C)(O1)[C@H](Sc1ccccc1)C(=O)C2
InChIInChI=1S/C15H16O2S/c1-14-8-9-15(2,17-14)13(12(16)10-14)18-11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyPKGDBHUYYLQVEF-QLFBSQMISA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367652
(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367653
(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
(1R,2R,5R)-3-methylidene-2-phenylsulfanyl-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 176428908
(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10490798
(1R,5S,7S)-1-methyl-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10538533
(1R,5S)-1-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 10659163
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 138975730) is (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@]12C=C[C@@](C)(O1)[C@H](Sc1ccccc1)C(=O)C2.
What is the InChIKey of (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PKGDBHUYYLQVEF-QLFBSQMISA-N. The full InChI is InChI=1S/C15H16O2S/c1-14-8-9-15(2,17-14)13(12(16)10-14)18-11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 260.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138975730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).