(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one

C13H22O3S — CID 59093058

IUPAC(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)S(=O)(=O)[C@]12CC[C@](C)(CC1=O)C2(C)C
InChIInChI=1S/C13H22O3S/c1-9(2)17(15,16)13-7-6-12(5,8-10(13)14)11(13,3)4/h9H,6-8H2,1-5H3/t12-,13-/m1/s1
InChIKeyCYKKPGHEOJSRRV-CHWSQXEVSA-N
MW258.38 g/mol
LogP2.35
Rot. Bonds2

About (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one

(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one (PubChem CID 59093058) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one
PubChem CID59093058
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)S(=O)(=O)[C@]12CC[C@](C)(CC1=O)C2(C)C
InChIInChI=1S/C13H22O3S/c1-9(2)17(15,16)13-7-6-12(5,8-10(13)14)11(13,3)4/h9H,6-8H2,1-5H3/t12-,13-/m1/s1
InChIKeyCYKKPGHEOJSRRV-CHWSQXEVSA-N
XLogP2.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one (CID 59093058) is (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one is CC(C)S(=O)(=O)[C@]12CC[C@](C)(CC1=O)C2(C)C.
What is the InChIKey of (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CYKKPGHEOJSRRV-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H22O3S/c1-9(2)17(15,16)13-7-6-12(5,8-10(13)14)11(13,3)4/h9H,6-8H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one has a molecular weight of 258.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,7,7-trimethyl-1-propan-2-ylsulfonylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 59093058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).