(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate

C24H22O5 — CID 90677252

IUPAC(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C24H22O5/c1-4-8-16-13-20(25)27-19-14-18(28-23(26)15-9-6-5-7-10-15)17-11-12-24(2,3)29-22(17)21(16)19/h5-7,9-14H,4,8H2,1-3H3
InChIKeyLVHJHMCNSWZOSE-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.15
Rot. Bonds4

About (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate

(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate (PubChem CID 90677252) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate.

Molecular Properties

Compound Name(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate
PubChem CID90677252
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C24H22O5/c1-4-8-16-13-20(25)27-19-14-18(28-23(26)15-9-6-5-7-10-15)17-11-12-24(2,3)29-22(17)21(16)19/h5-7,9-14H,4,8H2,1-3H3
InChIKeyLVHJHMCNSWZOSE-UHFFFAOYSA-N
XLogP5.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
[(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
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-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
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-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
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-[1-(ethylamino)propyl]-5-methoxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5270977
(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one
CID 158010187
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 (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate?
The IUPAC name of (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate (CID 90677252) is (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate.
What is the SMILES notation for (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate?
The canonical SMILES for (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate is CCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)c3c(c12)OC(C)(C)C=C3.
What is the InChIKey of (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate?
The InChIKey is LVHJHMCNSWZOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-4-8-16-13-20(25)27-19-14-18(28-23(26)15-9-6-5-7-10-15)17-11-12-24(2,3)29-22(17)21(16)19/h5-7,9-14H,4,8H2,1-3H3.
What are the key properties of (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate?
(2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate has a molecular weight of 390.44 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-5-yl) benzoate is sourced from PubChem (CID 90677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).