5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one

C23H26O5 — CID 11100998

IUPAC5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
SMILESC/C=C(\C)C(=O)c1c(OC)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C23H26O5/c1-7-9-14-12-16(24)27-22-17(14)21-15(10-11-23(4,5)28-21)20(26-6)18(22)19(25)13(3)8-2/h8,10-12H,7,9H2,1-6H3/b13-8+
InChIKeyRMUWCAYGHBNRQJ-MDWZMJQESA-N
MW382.46 g/mol
LogP5.09
Rot. Bonds5

About 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one

5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 11100998) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
PubChem CID11100998
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
SMILESC/C=C(\C)C(=O)c1c(OC)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C23H26O5/c1-7-9-14-12-16(24)27-22-17(14)21-15(10-11-23(4,5)28-21)20(26-6)18(22)19(25)13(3)8-2/h8,10-12H,7,9H2,1-6H3/b13-8+
InChIKeyRMUWCAYGHBNRQJ-MDWZMJQESA-N
XLogP5.09
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one with MolForge

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Launch Full Analysis

Related Compounds

ethanol;5-methoxy-2,2-dimethyl-6-propanoyl-10-propyl-3,4-dihydropyrano[2,3-f]chromen-8-one;5-methoxy-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
CID 157479253
6-[1-(ethylamino)propyl]-5-methoxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5270977
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
CID 90677250
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 3001668
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987
5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
CID 11824440
5-hydroxy-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
[(4R,5R,6R)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
CID 10740404
16-ethyl-10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 10293260
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
CID 5468947
5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
CID 90677249

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one (CID 11100998) is 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one is C/C=C(\C)C(=O)c1c(OC)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2.
What is the InChIKey of 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one?
The InChIKey is RMUWCAYGHBNRQJ-MDWZMJQESA-N. The full InChI is InChI=1S/C23H26O5/c1-7-9-14-12-16(24)27-22-17(14)21-15(10-11-23(4,5)28-21)20(26-6)18(22)19(25)13(3)8-2/h8,10-12H,7,9H2,1-6H3/b13-8+.
What are the key properties of 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one?
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 382.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 11100998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).