methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate

C17H30O4 — CID 102506618

IUPACmethyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCC[C@H]1C[C@H](OCCCC)OC(C)=C1C(=O)OC
InChIInChI=1S/C17H30O4/c1-5-7-9-10-14-12-15(20-11-8-6-2)21-13(3)16(14)17(18)19-4/h14-15H,5-12H2,1-4H3/t14-,15+/m0/s1
InChIKeyNIVGJIUCCHUQEV-LSDHHAIUSA-N
MW298.42 g/mol
LogP4.19
Rot. Bonds9

About methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 102506618) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID102506618
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCC[C@H]1C[C@H](OCCCC)OC(C)=C1C(=O)OC
InChIInChI=1S/C17H30O4/c1-5-7-9-10-14-12-15(20-11-8-6-2)21-13(3)16(14)17(18)19-4/h14-15H,5-12H2,1-4H3/t14-,15+/m0/s1
InChIKeyNIVGJIUCCHUQEV-LSDHHAIUSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269523
methyl (2R,4R)-2-ethoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 11807295
methyl (2R,4R)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506602
methyl (2R,4S)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506603
methyl (2R,4S)-2-ethoxy-6-methyl-4-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506604
methyl (2R,4R)-2-ethoxy-6-methyl-4-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506605
methyl (2R,4S)-2-ethoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506610
methyl (2R,4R)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506617
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
Methyl 6-(2,2-dimethoxyethyl)-2,6-dimethylcyclohexene-1-carboxylate
CID 134987462
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 102506618) is methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate is CCCCC[C@H]1C[C@H](OCCCC)OC(C)=C1C(=O)OC.
What is the InChIKey of methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is NIVGJIUCCHUQEV-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-7-9-10-14-12-15(20-11-8-6-2)21-13(3)16(14)17(18)19-4/h14-15H,5-12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 298.42 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 102506618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).