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

C15H22O5S — CID 15885102

IUPAC(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H](S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)OC1=O
InChIInChI=1S/C15H22O5S/c1-9-6-12(20-13(9)17)21(18,19)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
InChIKeyOFLBRPZDJITABJ-RTWAVKEYSA-N
MW314.40 g/mol
LogP1.42
Rot. Bonds3

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

(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one (PubChem CID 15885102) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-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]methylsulfonyl]-4-methyl-2H-furan-5-one
PubChem CID15885102
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H](S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)OC1=O
InChIInChI=1S/C15H22O5S/c1-9-6-12(20-13(9)17)21(18,19)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
InChIKeyOFLBRPZDJITABJ-RTWAVKEYSA-N
XLogP1.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-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]methylsulfanyl]-4-methyl-2H-furan-5-one
CID 15885091
[(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
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
1-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 11291762
1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 10906189

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]methylsulfonyl]-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]methylsulfonyl]-4-methyl-2H-furan-5-one (CID 15885102) is (2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-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]methylsulfonyl]-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]methylsulfonyl]-4-methyl-2H-furan-5-one is CC1=C[C@@H](S(=O)(=O)C[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]methylsulfonyl]-4-methyl-2H-furan-5-one?
The InChIKey is OFLBRPZDJITABJ-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-9-6-12(20-13(9)17)21(18,19)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]methylsulfonyl]-4-methyl-2H-furan-5-one?
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one has a molecular weight of 314.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]methylsulfonyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 15885102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).