[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate

C20H32O5 — CID 11772560

IUPAC[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate
SMILESCCC(=O)O[C@H]([C@@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C)[C@H](C)C(=O)CC
InChIInChI=1S/C20H32O5/c1-8-15(21)11(4)19(25-17(22)10-3)14(7)20-13(6)18(23)12(5)16(9-2)24-20/h11,13-14,19-20H,8-10H2,1-7H3/t11-,13-,14-,19+,20-/m1/s1
InChIKeyUBXYYFKDNAPTAL-XIFJJAAWSA-N
MW352.47 g/mol
LogP3.85
Rot. Bonds8

About [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate

[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate (PubChem CID 11772560) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate
PubChem CID11772560
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate
SMILESCCC(=O)O[C@H]([C@@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C)[C@H](C)C(=O)CC
InChIInChI=1S/C20H32O5/c1-8-15(21)11(4)19(25-17(22)10-3)14(7)20-13(6)18(23)12(5)16(9-2)24-20/h11,13-14,19-20H,8-10H2,1-7H3/t11-,13-,14-,19+,20-/m1/s1
InChIKeyUBXYYFKDNAPTAL-XIFJJAAWSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate (CID 11772560) is [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate is CCC(=O)O[C@H]([C@@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C)[C@H](C)C(=O)CC.
What is the InChIKey of [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate?
The InChIKey is UBXYYFKDNAPTAL-XIFJJAAWSA-N. The full InChI is InChI=1S/C20H32O5/c1-8-15(21)11(4)19(25-17(22)10-3)14(7)20-13(6)18(23)12(5)16(9-2)24-20/h11,13-14,19-20H,8-10H2,1-7H3/t11-,13-,14-,19+,20-/m1/s1.
What are the key properties of [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate?
[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate has a molecular weight of 352.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate is sourced from PubChem (CID 11772560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).