[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate

C15H24O3S — CID 100899103

IUPAC[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)C1CCSCC1
InChIInChI=1S/C15H24O3S/c1-15(2)12-11(4-3-7-17-12)13(15)18-14(16)10-5-8-19-9-6-10/h10-13H,3-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyOPELPRRBRMTDRS-YNEHKIRRSA-N
MW284.42 g/mol
LogP2.88
Rot. Bonds2

About [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate

[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate (PubChem CID 100899103) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate.

Molecular Properties

Compound Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate
PubChem CID100899103
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)C1CCSCC1
InChIInChI=1S/C15H24O3S/c1-15(2)12-11(4-3-7-17-12)13(15)18-14(16)10-5-8-19-9-6-10/h10-13H,3-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyOPELPRRBRMTDRS-YNEHKIRRSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate with MolForge

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Related Compounds

[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 100899085
[(1R,5S,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] (3R)-1-carbamoylpiperidine-3-carboxylate
CID 99617827
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
CID 129422108
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 98892054
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909057
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
CID 100900798
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-phenyl-1,3-oxazole-4-carboxylate
CID 100895722
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
CID 98787502
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
CID 98878645

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate?
The IUPAC name of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate (CID 100899103) is [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate.
What is the SMILES notation for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate?
The canonical SMILES for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate is CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)C1CCSCC1.
What is the InChIKey of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate?
The InChIKey is OPELPRRBRMTDRS-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H24O3S/c1-15(2)12-11(4-3-7-17-12)13(15)18-14(16)10-5-8-19-9-6-10/h10-13H,3-9H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate?
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate has a molecular weight of 284.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] thiane-4-carboxylate is sourced from PubChem (CID 100899103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).