(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one

C87H86O23 — CID 159887384

IUPAC(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1.COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1.COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1.COC1=CC(=O)O[C@@H](CCc2ccccc2)C1.COc1cc(/C=C/c2ccccc2)oc(=O)c1.COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIInChI=1S/C15H16O5.C15H14O5.C15H14O4.C14H16O3.C14H14O3.C14H12O3/c2*1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13;1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13;3*1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-6,8,11H,2,4,7,9H2,1H3;2-6,8,11H,7,9H2,1H3;3-10H,1-2H3;2-6,10,12H,7-9H2,1H3;2-8,10,12H,9H2,1H3;2-10H,1H3/b;4-2+;8-5+;;2*8-7+/t2*11-;;2*12-;/m00.00./s1
InChIKeyNUHOLXGTHCBUMQ-HIOPPQQJSA-N
MW1499.62 g/mol
LogP15.12
Rot. Bonds21

About (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one

(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one (PubChem CID 159887384) has the molecular formula C87H86O23 and a molecular weight of 1499.62 g/mol. Its IUPAC name is (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
PubChem CID159887384
Molecular FormulaC87H86O23
Molecular Weight1499.62 g/mol
Exact Mass1498.56
IUPAC Name(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1.COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1.COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1.COC1=CC(=O)O[C@@H](CCc2ccccc2)C1.COc1cc(/C=C/c2ccccc2)oc(=O)c1.COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIInChI=1S/C15H16O5.C15H14O5.C15H14O4.C14H16O3.C14H14O3.C14H12O3/c2*1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13;1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13;3*1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-6,8,11H,2,4,7,9H2,1H3;2-6,8,11H,7,9H2,1H3;3-10H,1-2H3;2-6,10,12H,7-9H2,1H3;2-8,10,12H,9H2,1H3;2-10H,1H3/b;4-2+;8-5+;;2*8-7+/t2*11-;;2*12-;/m00.00./s1
InChIKeyNUHOLXGTHCBUMQ-HIOPPQQJSA-N
XLogP15.12
TPSA267.15 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.62
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methyl-2,3-dihydropyran-6-one;2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2,3-dihydropyran-6-one;6-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpyran-2-one;2-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,3-dihydropyran-6-one;4-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methyl-6-[(E)-2-phenylethenyl]pyran-2-one;4-methyl-2-(2-phenylethyl)-2,3-dihydropyran-6-one;heptahydrate
CID 157237176
6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methylpyran-2-one;6-[(E)-2-(2-methoxy-4-methylphenyl)ethenyl]-4-methylpyran-2-one;4-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydropyran-6-one;4-methyl-6-[2-(4-methylphenyl)ethyl]pyran-2-one
CID 157059984
2-[2-(6-hydroxy-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 131836632
6-methoxy-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 114673944
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162
2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 131836633
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
CID 122677448
2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 131836631
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one
CID 5371651
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbut-3-en-1-amine
CID 127037059

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one (CID 159887384) is (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one is COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1.COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1.COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1.COC1=CC(=O)O[C@@H](CCc2ccccc2)C1.COc1cc(/C=C/c2ccccc2)oc(=O)c1.COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1.
What is the InChIKey of (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one?
The InChIKey is NUHOLXGTHCBUMQ-HIOPPQQJSA-N. The full InChI is InChI=1S/C15H16O5.C15H14O5.C15H14O4.C14H16O3.C14H14O3.C14H12O3/c2*1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13;1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13;3*1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-6,8,11H,2,4,7,9H2,1H3;2-6,8,11H,7,9H2,1H3;3-10H,1-2H3;2-6,10,12H,7-9H2,1H3;2-8,10,12H,9H2,1H3;2-10H,1H3/b;4-2+;8-5+;;2*8-7+/t2*11-;;2*12-;/m00.00./s1.
What are the key properties of (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one?
(2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one has a molecular weight of 1499.62 g/mol, XLogP of 15.12, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one;(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one;(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one;4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one;(2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 159887384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).