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

C102H118O27 — CID 157237176

IUPAC2-[(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
SMILESCC1=CC(=O)OC(/C=C/c2ccc3c(c2)OCO3)C1.CC1=CC(=O)OC(/C=C/c2ccccc2)C1.CC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1.CC1=CC(=O)OC(CCc2ccccc2)C1.COc1ccc(/C=C/c2cc(C)cc(=O)o2)cc1.COc1ccc(CCC2CC(C)=CC(=O)O2)cc1.Cc1cc(/C=C/c2ccccc2)oc(=O)c1.O.O.O.O.O.O.O
InChIInChI=1S/C15H16O4.C15H14O4.C15H18O3.C15H14O3.C14H16O2.C14H14O2.C14H12O2.7H2O/c2*1-10-6-12(19-15(16)7-10)4-2-11-3-5-13-14(8-11)18-9-17-13;2*1-11-9-14(18-15(16)10-11)8-5-12-3-6-13(17-2)7-4-12;3*1-11-9-13(16-14(15)10-11)8-7-12-5-3-2-4-6-12;;;;;;;/h3,5,7-8,12H,2,4,6,9H2,1H3;2-5,7-8,12H,6,9H2,1H3;3-4,6-7,10,14H,5,8-9H2,1-2H3;3-10H,1-2H3;2-6,10,13H,7-9H2,1H3;2-8,10,13H,9H2,1H3;2-10H,1H3;7*1H2/b;4-2+;;8-5+;;2*8-7+;;;;;;;
InChIKeyXJHJLQADQCDYND-TVUSLBHDSA-N
MW1776.04 g/mol
LogP14.51
Rot. Bonds19

About 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

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 (PubChem CID 157237176) has the molecular formula C102H118O27 and a molecular weight of 1776.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157237176
Molecular FormulaC102H118O27
Molecular Weight1776.04 g/mol
Exact Mass1774.79
IUPAC Name2-[(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
SMILESCC1=CC(=O)OC(/C=C/c2ccc3c(c2)OCO3)C1.CC1=CC(=O)OC(/C=C/c2ccccc2)C1.CC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1.CC1=CC(=O)OC(CCc2ccccc2)C1.COc1ccc(/C=C/c2cc(C)cc(=O)o2)cc1.COc1ccc(CCC2CC(C)=CC(=O)O2)cc1.Cc1cc(/C=C/c2ccccc2)oc(=O)c1.O.O.O.O.O.O.O
InChIInChI=1S/C15H16O4.C15H14O4.C15H18O3.C15H14O3.C14H16O2.C14H14O2.C14H12O2.7H2O/c2*1-10-6-12(19-15(16)7-10)4-2-11-3-5-13-14(8-11)18-9-17-13;2*1-11-9-14(18-15(16)10-11)8-5-12-3-6-13(17-2)7-4-12;3*1-11-9-13(16-14(15)10-11)8-7-12-5-3-2-4-6-12;;;;;;;/h3,5,7-8,12H,2,4,6,9H2,1H3;2-5,7-8,12H,6,9H2,1H3;3-4,6-7,10,14H,5,8-9H2,1-2H3;3-10H,1-2H3;2-6,10,13H,7-9H2,1H3;2-8,10,13H,9H2,1H3;2-10H,1H3;7*1H2/b;4-2+;;8-5+;;2*8-7+;;;;;;;
InChIKeyXJHJLQADQCDYND-TVUSLBHDSA-N
XLogP14.51
TPSA467.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.04
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
6-methoxy-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 114673944
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
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
CID 122677448
4-methoxy-5-methyl-2-(2-phenylethyl)-2,3-dihydropyran-6-one
CID 122677486
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1164979
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
(2R)-4-methoxy-5-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 163190912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)OC(/C=C/c2ccc3c(c2)OCO3)C1.CC1=CC(=O)OC(/C=C/c2ccccc2)C1.CC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1.CC1=CC(=O)OC(CCc2ccccc2)C1.COc1ccc(/C=C/c2cc(C)cc(=O)o2)cc1.COc1ccc(CCC2CC(C)=CC(=O)O2)cc1.Cc1cc(/C=C/c2ccccc2)oc(=O)c1.O.O.O.O.O.O.O.
What is the InChIKey of 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?
The InChIKey is XJHJLQADQCDYND-TVUSLBHDSA-N. The full InChI is InChI=1S/C15H16O4.C15H14O4.C15H18O3.C15H14O3.C14H16O2.C14H14O2.C14H12O2.7H2O/c2*1-10-6-12(19-15(16)7-10)4-2-11-3-5-13-14(8-11)18-9-17-13;2*1-11-9-14(18-15(16)10-11)8-5-12-3-6-13(17-2)7-4-12;3*1-11-9-13(16-14(15)10-11)8-7-12-5-3-2-4-6-12;;;;;;;/h3,5,7-8,12H,2,4,6,9H2,1H3;2-5,7-8,12H,6,9H2,1H3;3-4,6-7,10,14H,5,8-9H2,1-2H3;3-10H,1-2H3;2-6,10,13H,7-9H2,1H3;2-8,10,13H,9H2,1H3;2-10H,1H3;7*1H2/b;4-2+;;8-5+;;2*8-7+;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1776.04 g/mol, XLogP of 14.51, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157237176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).