5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one

C21H24O5 — CID 11824440

IUPAC5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
SMILESCCC(C)C(=O)c1c(OC)c2c(c3c(C)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C21H24O5/c1-7-11(2)17(23)16-18(24-6)13-8-9-21(4,5)26-19(13)15-12(3)10-14(22)25-20(15)16/h8-11H,7H2,1-6H3
InChIKeyBTKRSLMNLWKYIJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.52
Rot. Bonds4

About 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one

5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one (PubChem CID 11824440) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
PubChem CID11824440
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
SMILESCCC(C)C(=O)c1c(OC)c2c(c3c(C)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C21H24O5/c1-7-11(2)17(23)16-18(24-6)13-8-9-21(4,5)26-19(13)15-12(3)10-14(22)25-20(15)16/h8-11H,7H2,1-6H3
InChIKeyBTKRSLMNLWKYIJ-UHFFFAOYSA-N
XLogP4.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
CID 131751500
(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
CID 508025
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
[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate
CID 10972518
[(1R)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
CID 162922196
[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
CID 132578378
6-[1-(ethylamino)propyl]-5-methoxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5270977
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 3001668
12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
CID 78187647
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one (CID 11824440) is 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one is CCC(C)C(=O)c1c(OC)c2c(c3c(C)cc(=O)oc13)OC(C)(C)C=C2.
What is the InChIKey of 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one?
The InChIKey is BTKRSLMNLWKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-7-11(2)17(23)16-18(24-6)13-8-9-21(4,5)26-19(13)15-12(3)10-14(22)25-20(15)16/h8-11H,7H2,1-6H3.
What are the key properties of 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one?
5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one has a molecular weight of 356.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 11824440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).