[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate

C25H28O8 — CID 10972518

IUPAC[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate
SMILESCCCC(=O)c1c(OC(C)=O)c2c(c3c(C(CC)OC(C)=O)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C25H28O8/c1-7-9-17(28)21-22(31-14(4)27)15-10-11-25(5,6)33-23(15)20-16(12-19(29)32-24(20)21)18(8-2)30-13(3)26/h10-12,18H,7-9H2,1-6H3
InChIKeyCNABREDRUDHRAE-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.90
Rot. Bonds7

About [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate

[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate (PubChem CID 10972518) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate
PubChem CID10972518
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate
SMILESCCCC(=O)c1c(OC(C)=O)c2c(c3c(C(CC)OC(C)=O)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C25H28O8/c1-7-9-17(28)21-22(31-14(4)27)15-10-11-25(5,6)33-23(15)20-16(12-19(29)32-24(20)21)18(8-2)30-13(3)26/h10-12,18H,7-9H2,1-6H3
InChIKeyCNABREDRUDHRAE-UHFFFAOYSA-N
XLogP4.90
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
CID 132578378
[(1R)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
CID 162922196
5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
CID 11824440
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 3001668
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
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
CID 90677250
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379
1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate
CID 101406535
6-ethyl-10,10,16-trimethyl-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 24807824
1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
CID 102284361
[(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

Frequently Asked Questions

What is the IUPAC name of [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate?
The IUPAC name of [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate (CID 10972518) is [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate.
What is the SMILES notation for [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate?
The canonical SMILES for [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate is CCCC(=O)c1c(OC(C)=O)c2c(c3c(C(CC)OC(C)=O)cc(=O)oc13)OC(C)(C)C=C2.
What is the InChIKey of [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate?
The InChIKey is CNABREDRUDHRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-7-9-17(28)21-22(31-14(4)27)15-10-11-25(5,6)33-23(15)20-16(12-19(29)32-24(20)21)18(8-2)30-13(3)26/h10-12,18H,7-9H2,1-6H3.
What are the key properties of [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate?
[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate has a molecular weight of 456.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate is sourced from PubChem (CID 10972518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).