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

C23H26O7 — CID 132578378

IUPAC[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
SMILESCCCC(=O)c1c(O)c2c(c3c([C@H](CC)OC(C)=O)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C23H26O7/c1-6-8-15(25)19-20(27)13-9-10-23(4,5)30-21(13)18-14(11-17(26)29-22(18)19)16(7-2)28-12(3)24/h9-11,16,27H,6-8H2,1-5H3/t16-/m0/s1
InChIKeyUUKLCYMJFOQPCS-INIZCTEOSA-N
MW414.45 g/mol
LogP4.68
Rot. Bonds6

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

[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate (PubChem CID 132578378) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
PubChem CID132578378
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
SMILESCCCC(=O)c1c(O)c2c(c3c([C@H](CC)OC(C)=O)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C23H26O7/c1-6-8-15(25)19-20(27)13-9-10-23(4,5)30-21(13)18-14(11-17(26)29-22(18)19)16(7-2)28-12(3)24/h9-11,16,27H,6-8H2,1-5H3/t16-/m0/s1
InChIKeyUUKLCYMJFOQPCS-INIZCTEOSA-N
XLogP4.68
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
CID 162922196
[10-(1-acetyloxypropyl)-6-butanoyl-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-5-yl] acetate
CID 10972518
5-hydroxy-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379
5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
CID 11824440
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
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
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
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate?
The IUPAC name of [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate (CID 132578378) is [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate.
What is the SMILES notation for [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate?
The canonical SMILES for [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate is CCCC(=O)c1c(O)c2c(c3c([C@H](CC)OC(C)=O)cc(=O)oc13)OC(C)(C)C=C2.
What is the InChIKey of [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate?
The InChIKey is UUKLCYMJFOQPCS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26O7/c1-6-8-15(25)19-20(27)13-9-10-23(4,5)30-21(13)18-14(11-17(26)29-22(18)19)16(7-2)28-12(3)24/h9-11,16,27H,6-8H2,1-5H3/t16-/m0/s1.
What are the key properties of [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate?
[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate has a molecular weight of 414.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate is sourced from PubChem (CID 132578378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).