(2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one

C20H26O3 — CID 155544889

IUPAC(2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one
SMILESCCC1=CC(=O)[C@@H](C)[C@@H]([C@@H](C)c2ccc(C)cc2/C=C/CO)O1
InChIInChI=1S/C20H26O3/c1-5-17-12-19(22)15(4)20(23-17)14(3)18-9-8-13(2)11-16(18)7-6-10-21/h6-9,11-12,14-15,20-21H,5,10H2,1-4H3/b7-6+/t14-,15+,20+/m0/s1
InChIKeyWXBORBNFASCHJC-PHJRLBKFSA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds5

About (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one

(2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one (PubChem CID 155544889) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one
PubChem CID155544889
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one
SMILESCCC1=CC(=O)[C@@H](C)[C@@H]([C@@H](C)c2ccc(C)cc2/C=C/CO)O1
InChIInChI=1S/C20H26O3/c1-5-17-12-19(22)15(4)20(23-17)14(3)18-9-8-13(2)11-16(18)7-6-10-21/h6-9,11-12,14-15,20-21H,5,10H2,1-4H3/b7-6+/t14-,15+,20+/m0/s1
InChIKeyWXBORBNFASCHJC-PHJRLBKFSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one?
The IUPAC name of (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one (CID 155544889) is (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one is CCC1=CC(=O)[C@@H](C)[C@@H]([C@@H](C)c2ccc(C)cc2/C=C/CO)O1.
What is the InChIKey of (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one?
The InChIKey is WXBORBNFASCHJC-PHJRLBKFSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-17-12-19(22)15(4)20(23-17)14(3)18-9-8-13(2)11-16(18)7-6-10-21/h6-9,11-12,14-15,20-21H,5,10H2,1-4H3/b7-6+/t14-,15+,20+/m0/s1.
What are the key properties of (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one?
(2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one has a molecular weight of 314.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-ethyl-2-[(1S)-1-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]ethyl]-3-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 155544889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).