(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one

C13H18O2S — CID 101412136

IUPAC(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@]12OC(=O)C=CS2
InChIInChI=1S/C13H18O2S/c1-11(2)9-4-6-12(3,8-9)13(11)15-10(14)5-7-16-13/h5,7,9H,4,6,8H2,1-3H3/t9-,12+,13+/m0/s1
InChIKeyIUIHSEPHBAYIPM-ZWKOPEQDSA-N
MW238.35 g/mol
LogP3.33
Rot. Bonds

About (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one

(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one (PubChem CID 101412136) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one.

Molecular Properties

Compound Name(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one
PubChem CID101412136
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@]12OC(=O)C=CS2
InChIInChI=1S/C13H18O2S/c1-11(2)9-4-6-12(3,8-9)13(11)15-10(14)5-7-16-13/h5,7,9H,4,6,8H2,1-3H3/t9-,12+,13+/m0/s1
InChIKeyIUIHSEPHBAYIPM-ZWKOPEQDSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one with MolForge

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Related Compounds

(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101234251
2-[(5-chlorothiophen-2-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 113302823
1,3,3-trimethyl-2-(1,3-thiazol-5-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 112642072
1,3,3-trimethyl-2-(2-methylthiophen-3-yl)bicyclo[2.2.1]heptan-2-ol
CID 102829369
5-(2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2-carboxylic acid
CID 106946294
1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
CID 88706988
(1R,3S,5S,7R)-7,10,10-trimethyl-4-oxatricyclo[5.2.1.03,5]decan-2-one
CID 10375381
1-(1,2,10-trimethyl-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl)ethanone
CID 15344130
1,7,7-trimethylbicyclo[2.2.1]heptane;hydrate
CID 141349700
(1R,2R,4S)-2-[(2R)-2-hydroxypropyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10878485
1,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 103006613
CID 102486919
CID 102486919

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one?
The IUPAC name of (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one (CID 101412136) is (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one.
What is the SMILES notation for (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one?
The canonical SMILES for (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one is CC1(C)[C@H]2CC[C@](C)(C2)[C@@]12OC(=O)C=CS2.
What is the InChIKey of (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one?
The InChIKey is IUIHSEPHBAYIPM-ZWKOPEQDSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11(2)9-4-6-12(3,8-9)13(11)15-10(14)5-7-16-13/h5,7,9H,4,6,8H2,1-3H3/t9-,12+,13+/m0/s1.
What are the key properties of (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one?
(1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one has a molecular weight of 238.35 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,4'S)-1',3',3'-trimethylspiro[1,3-oxathiine-2,2'-bicyclo[2.2.1]heptane]-6-one is sourced from PubChem (CID 101412136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).