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

C22H36O5 — CID 11406374

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] (2S)-2-methylbutanoate
SMILESCCC(=O)[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C
InChIInChI=1S/C22H36O5/c1-9-12(4)22(25)27-20(13(5)17(23)10-2)16(8)21-15(7)19(24)14(6)18(11-3)26-21/h12-13,15-16,20-21H,9-11H2,1-8H3/t12-,13+,15+,16+,20-,21+/m0/s1
InChIKeyDMAHVVWRJAEYPR-JTUGRMPVSA-N
MW380.53 g/mol
LogP4.48
Rot. Bonds9

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] (2S)-2-methylbutanoate

[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] (2S)-2-methylbutanoate (PubChem CID 11406374) has the molecular formula C22H36O5 and a molecular weight of 380.53 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] (2S)-2-methylbutanoate.

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] (2S)-2-methylbutanoate
PubChem CID11406374
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
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] (2S)-2-methylbutanoate
SMILESCCC(=O)[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C
InChIInChI=1S/C22H36O5/c1-9-12(4)22(25)27-20(13(5)17(23)10-2)16(8)21-15(7)19(24)14(6)18(11-3)26-21/h12-13,15-16,20-21H,9-11H2,1-8H3/t12-,13+,15+,16+,20-,21+/m0/s1
InChIKeyDMAHVVWRJAEYPR-JTUGRMPVSA-N
XLogP4.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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] (2S)-2-methylbutanoate?
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] (2S)-2-methylbutanoate (CID 11406374) 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] (2S)-2-methylbutanoate.
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] (2S)-2-methylbutanoate?
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] (2S)-2-methylbutanoate is CCC(=O)[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C.
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] (2S)-2-methylbutanoate?
The InChIKey is DMAHVVWRJAEYPR-JTUGRMPVSA-N. The full InChI is InChI=1S/C22H36O5/c1-9-12(4)22(25)27-20(13(5)17(23)10-2)16(8)21-15(7)19(24)14(6)18(11-3)26-21/h12-13,15-16,20-21H,9-11H2,1-8H3/t12-,13+,15+,16+,20-,21+/m0/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] (2S)-2-methylbutanoate?
[(2S,3R,4S)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] (2S)-2-methylbutanoate has a molecular weight of 380.53 g/mol, XLogP of 4.48, 9 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] (2S)-2-methylbutanoate is sourced from PubChem (CID 11406374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).