methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate

C13H20O3 — CID 10561107

IUPACmethyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=CC[C@H](C2CCCCC2)O1
InChIInChI=1S/C13H20O3/c1-15-13(14)12-9-5-8-11(16-12)10-6-3-2-4-7-10/h5,9-12H,2-4,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyRCLRSPVJGRPRGC-NEPJUHHUSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate

methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 10561107) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID10561107
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=CC[C@H](C2CCCCC2)O1
InChIInChI=1S/C13H20O3/c1-15-13(14)12-9-5-8-11(16-12)10-6-3-2-4-7-10/h5,9-12H,2-4,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyRCLRSPVJGRPRGC-NEPJUHHUSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
CID 134928348
Ethyl 2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 68029519
[2-[1-(5,5-Dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
CID 11448565
3-Methyl-1,4-dioxacyclopentadec-6-en-2-one
CID 73115587
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
methyl (2R,6R)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10704365
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
[(E)-1-cyclohexylbut-2-enyl] acetate
CID 14993075
methyl (2R,3S,6S)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441275
methyl (2R,3S,6R)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441276
methyl (2R,3S,6S)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441277

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 10561107) is methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate is COC(=O)[C@@H]1C=CC[C@H](C2CCCCC2)O1.
What is the InChIKey of methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RCLRSPVJGRPRGC-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O3/c1-15-13(14)12-9-5-8-11(16-12)10-6-3-2-4-7-10/h5,9-12H,2-4,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10561107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).