(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one

C15H22O3S — CID 15885091

IUPAC(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H](SC[C@]23CC[C@H](C[C@H]2O)C3(C)C)OC1=O
InChIInChI=1S/C15H22O3S/c1-9-6-12(18-13(9)17)19-8-15-5-4-10(7-11(15)16)14(15,2)3/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,15-/m1/s1
InChIKeyAZEYDJFGNYGEIF-RTWAVKEYSA-N
MW282.40 g/mol
LogP2.74
Rot. Bonds3

About (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one

(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one (PubChem CID 15885091) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
PubChem CID15885091
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H](SC[C@]23CC[C@H](C[C@H]2O)C3(C)C)OC1=O
InChIInChI=1S/C15H22O3S/c1-9-6-12(18-13(9)17)19-8-15-5-4-10(7-11(15)16)14(15,2)3/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,15-/m1/s1
InChIKeyAZEYDJFGNYGEIF-RTWAVKEYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
CID 15885102
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
CID 14899460
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 10319004
(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 15781236
(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 46177942
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione
CID 11178371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one (CID 15885091) is (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one is CC1=C[C@@H](SC[C@]23CC[C@H](C[C@H]2O)C3(C)C)OC1=O.
What is the InChIKey of (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one?
The InChIKey is AZEYDJFGNYGEIF-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-9-6-12(18-13(9)17)19-8-15-5-4-10(7-11(15)16)14(15,2)3/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one?
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one has a molecular weight of 282.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 15885091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).