2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one

C13H22O2 — CID 101057630

IUPAC2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
SMILESCO[C@H]1CCCC[C@@H]1C1CCCCC1=O
InChIInChI=1S/C13H22O2/c1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h10-11,13H,2-9H2,1H3/t10?,11-,13+/m1/s1
InChIKeyOAJONHZHOJDPCQ-ZNVNOEFISA-N
MW210.32 g/mol
LogP2.95
Rot. Bonds2

About 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one

2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one (PubChem CID 101057630) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
PubChem CID101057630
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
SMILESCO[C@H]1CCCC[C@@H]1C1CCCCC1=O
InChIInChI=1S/C13H22O2/c1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h10-11,13H,2-9H2,1H3/t10?,11-,13+/m1/s1
InChIKeyOAJONHZHOJDPCQ-ZNVNOEFISA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
CID 131020764
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
CID 22298152
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
16-methyltetracyclo[9.8.0.02,8.012,17]nonadecane-7,15-dione
CID 175059338
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 101163934

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one?
The IUPAC name of 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one (CID 101057630) is 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one?
The canonical SMILES for 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one is CO[C@H]1CCCC[C@@H]1C1CCCCC1=O.
What is the InChIKey of 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one?
The InChIKey is OAJONHZHOJDPCQ-ZNVNOEFISA-N. The full InChI is InChI=1S/C13H22O2/c1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h10-11,13H,2-9H2,1H3/t10?,11-,13+/m1/s1.
What are the key properties of 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one?
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 101057630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).