5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

C22H28O5 — CID 3001668

IUPAC5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2c(C(O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C22H28O5/c1-6-9-13-12-16(24)26-21-17(13)20-14(10-11-22(4,5)27-20)19(25-8-3)18(21)15(23)7-2/h10-12,15,23H,6-9H2,1-5H3
InChIKeyAXGJKBJCZOQDTI-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.77
Rot. Bonds6

About 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 3001668) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
PubChem CID3001668
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2c(C(O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C22H28O5/c1-6-9-13-12-16(24)26-21-17(13)20-14(10-11-22(4,5)27-20)19(25-8-3)18(21)15(23)7-2/h10-12,15,23H,6-9H2,1-5H3
InChIKeyAXGJKBJCZOQDTI-UHFFFAOYSA-N
XLogP4.77
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(ethylamino)propyl]-5-methoxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5270977
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987
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
[(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
10,10-dimethyl-6,16-dipropyl-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 24806052
6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5468734
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5-hydroxy-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
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
8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
CID 5275315
(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate
CID 90677252

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (CID 3001668) is 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is CCCc1cc(=O)oc2c(C(O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3.
What is the InChIKey of 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The InChIKey is AXGJKBJCZOQDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-6-9-13-12-16(24)26-21-17(13)20-14(10-11-22(4,5)27-20)19(25-8-3)18(21)15(23)7-2/h10-12,15,23H,6-9H2,1-5H3.
What are the key properties of 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 372.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 3001668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).