(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one

C12H18O2 — CID 10821644

IUPAC(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one
SMILESC[C@H]1C(=O)C=CO[C@H]1C1CCCCC1
InChIInChI=1S/C12H18O2/c1-9-11(13)7-8-14-12(9)10-5-3-2-4-6-10/h7-10,12H,2-6H2,1H3/t9-,12+/m0/s1
InChIKeyWYELGSFPABGNDI-JOYOIKCWSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds1

About (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one

(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one (PubChem CID 10821644) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one
PubChem CID10821644
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one
SMILESC[C@H]1C(=O)C=CO[C@H]1C1CCCCC1
InChIInChI=1S/C12H18O2/c1-9-11(13)7-8-14-12(9)10-5-3-2-4-6-10/h7-10,12H,2-6H2,1H3/t9-,12+/m0/s1
InChIKeyWYELGSFPABGNDI-JOYOIKCWSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one (CID 10821644) is (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one is C[C@H]1C(=O)C=CO[C@H]1C1CCCCC1.
What is the InChIKey of (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one?
The InChIKey is WYELGSFPABGNDI-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-11(13)7-8-14-12(9)10-5-3-2-4-6-10/h7-10,12H,2-6H2,1H3/t9-,12+/m0/s1.
What are the key properties of (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one?
(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 10821644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).