[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate

C25H26O7 — CID 118122111

IUPAC[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CC(=O)c3c(cc(C)c(C4CCCCO4)c3OC(C)=O)O2)cc1
InChIInChI=1S/C25H26O7/c1-14-12-22-24(25(31-16(3)27)23(14)20-6-4-5-11-29-20)19(28)13-21(32-22)17-7-9-18(10-8-17)30-15(2)26/h7-10,12,20-21H,4-6,11,13H2,1-3H3
InChIKeyBGDPHMVSSQFLPZ-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.79
Rot. Bonds4

About [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate

[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate (PubChem CID 118122111) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
PubChem CID118122111
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CC(=O)c3c(cc(C)c(C4CCCCO4)c3OC(C)=O)O2)cc1
InChIInChI=1S/C25H26O7/c1-14-12-22-24(25(31-16(3)27)23(14)20-6-4-5-11-29-20)19(28)13-21(32-22)17-7-9-18(10-8-17)30-15(2)26/h7-10,12,20-21H,4-6,11,13H2,1-3H3
InChIKeyBGDPHMVSSQFLPZ-UHFFFAOYSA-N
XLogP4.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051768
[4-[(2S,3S,7R)-4-acetyloxy-3-(2,4-diacetyloxybenzoyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydrofuro[3,2-g]chromen-7-yl]phenyl] acetate
CID 163066970
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate
CID 86015386
[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
CID 70138273
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051769
[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
CID 169224026
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
[4-[(4S)-2-oxo-1,3-dioxolan-4-yl]phenyl] acetate
CID 125491560
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
CID 162863077

Frequently Asked Questions

What is the IUPAC name of [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate (CID 118122111) is [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2CC(=O)c3c(cc(C)c(C4CCCCO4)c3OC(C)=O)O2)cc1.
What is the InChIKey of [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate?
The InChIKey is BGDPHMVSSQFLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-14-12-22-24(25(31-16(3)27)23(14)20-6-4-5-11-29-20)19(28)13-21(32-22)17-7-9-18(10-8-17)30-15(2)26/h7-10,12,20-21H,4-6,11,13H2,1-3H3.
What are the key properties of [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate?
[4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate has a molecular weight of 438.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-acetyloxy-7-methyl-6-(oxan-2-yl)-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate is sourced from PubChem (CID 118122111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).