(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one

C10H16O2 — CID 98512039

IUPAC(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one
SMILESCC1(C)[C@H]2CCC(=O)O[C@H]1CC2
InChIInChI=1S/C10H16O2/c1-10(2)7-3-5-8(10)12-9(11)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyYHPHLLXOGWABGU-SFYZADRCSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

About (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one

(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one (PubChem CID 98512039) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one.

Molecular Properties

Compound Name(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one
PubChem CID98512039
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one
SMILESCC1(C)[C@H]2CCC(=O)O[C@H]1CC2
InChIInChI=1S/C10H16O2/c1-10(2)7-3-5-8(10)12-9(11)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyYHPHLLXOGWABGU-SFYZADRCSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
CID 71343638
5-methyloxolan-2-one
CID 69397003
(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11008347
(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
CID 15379502
(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 10976158
(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 20475
(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 11499329
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
5-iodooxolan-2-one
CID 89119315
(4S,5S)-4-cyclopropyl-5-hydroxy-4-methyloxolan-2-one
CID 131041836
5,6,6-trimethyloxan-2-one
CID 20872380
(5R,6S)-5-iodo-6-methyloxan-2-one
CID 134865447

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one?
The IUPAC name of (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one (CID 98512039) is (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one.
What is the SMILES notation for (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one?
The canonical SMILES for (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one is CC1(C)[C@H]2CCC(=O)O[C@H]1CC2.
What is the InChIKey of (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one?
The InChIKey is YHPHLLXOGWABGU-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)7-3-5-8(10)12-9(11)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one?
(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one is sourced from PubChem (CID 98512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).