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

C16H28O4 — CID 102506612

IUPACmethyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCO[C@H]1C[C@H](CC(C)C)C(C(=O)OC)=C(C)O1
InChIInChI=1S/C16H28O4/c1-6-7-8-19-14-10-13(9-11(2)3)15(12(4)20-14)16(17)18-5/h11,13-14H,6-10H2,1-5H3/t13-,14+/m0/s1
InChIKeyCKZMNHSHARGLCT-UONOGXRCSA-N
MW284.40 g/mol
LogP3.66
Rot. Bonds7

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

methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 102506612) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID102506612
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCO[C@H]1C[C@H](CC(C)C)C(C(=O)OC)=C(C)O1
InChIInChI=1S/C16H28O4/c1-6-7-8-19-14-10-13(9-11(2)3)15(12(4)20-14)16(17)18-5/h11,13-14H,6-10H2,1-5H3/t13-,14+/m0/s1
InChIKeyCKZMNHSHARGLCT-UONOGXRCSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.66
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

methyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 11159928
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
methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506618
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 135078596
Ethyl 5-tert-butyl-2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 301506

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 102506612) is methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCCCO[C@H]1C[C@H](CC(C)C)C(C(=O)OC)=C(C)O1.
What is the InChIKey of methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is CKZMNHSHARGLCT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-7-8-19-14-10-13(9-11(2)3)15(12(4)20-14)16(17)18-5/h11,13-14H,6-10H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.66, 7 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-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 102506612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).