ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate

C16H26O4 — CID 102596022

IUPACethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
SMILESCCCC[C@H]1C(C(=O)OCC)=C(C)OC(=O)[C@@H]1C(C)C
InChIInChI=1S/C16H26O4/c1-6-8-9-12-13(10(3)4)16(18)20-11(5)14(12)15(17)19-7-2/h10,12-13H,6-9H2,1-5H3/t12-,13-/m1/s1
InChIKeyLXVWUCREJKWCMV-CHWSQXEVSA-N
MW282.38 g/mol
LogP3.46
Rot. Bonds6

About ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate

ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate (PubChem CID 102596022) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
PubChem CID102596022
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
SMILESCCCC[C@H]1C(C(=O)OCC)=C(C)OC(=O)[C@@H]1C(C)C
InChIInChI=1S/C16H26O4/c1-6-8-9-12-13(10(3)4)16(18)20-11(5)14(12)15(17)19-7-2/h10,12-13H,6-9H2,1-5H3/t12-,13-/m1/s1
InChIKeyLXVWUCREJKWCMV-CHWSQXEVSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate with MolForge

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Related Compounds

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CID 44142951
Dimethyl 2-cyclohexyl-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 15833735
4,5,13,14-Tetramethyl-9-pentan-2-yl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
CID 44202064
Methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11148504
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CID 101782339
Ethyl 4,4,6-trimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-5-carboxylate
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CID 140399
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CID 12123386
ethyl (5S,6R)-8-ethoxy-6-methyl-10-oxospiro[4.5]deca-3,8-diene-3-carboxylate
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3-Ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 54687838
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate (CID 102596022) is ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate is CCCC[C@H]1C(C(=O)OCC)=C(C)OC(=O)[C@@H]1C(C)C.
What is the InChIKey of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate?
The InChIKey is LXVWUCREJKWCMV-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-8-9-12-13(10(3)4)16(18)20-11(5)14(12)15(17)19-7-2/h10,12-13H,6-9H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate?
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 102596022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).