[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate

C26H22O9 — CID 15082180

IUPAC[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2coc3cc4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)c(OC(C)=O)c1
InChIInChI=1S/C26H22O9/c1-13(27)32-16-6-7-17(20(10-16)33-14(2)28)19-12-31-22-11-21-18(8-9-26(4,5)35-21)25(34-15(3)29)23(22)24(19)30/h6-12H,1-5H3
InChIKeyFKDFTLQKVWAORC-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.42
Rot. Bonds4

About [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate

[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate (PubChem CID 15082180) has the molecular formula C26H22O9 and a molecular weight of 478.45 g/mol. Its IUPAC name is [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
PubChem CID15082180
Molecular FormulaC26H22O9
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Name[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2coc3cc4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)c(OC(C)=O)c1
InChIInChI=1S/C26H22O9/c1-13(27)32-16-6-7-17(20(10-16)33-14(2)28)19-12-31-22-11-21-18(8-9-26(4,5)35-21)25(34-15(3)29)23(22)24(19)30/h6-12H,1-5H3
InChIKeyFKDFTLQKVWAORC-UHFFFAOYSA-N
XLogP4.42
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
CID 163028461
5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
CID 5459223
7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 14237658
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
CID 162915533
3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 4587968
(6-acetyl-2,2-dimethylchromen-5-yl) acetate
CID 162951359
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
CID 162994063
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate
CID 6453629
7-hydroxy-5-methoxy-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 163039126
[3-(4-acetyloxy-1-benzofuran-6-yl)-1-benzofuran-6-yl] acetate
CID 129168976
(2,2-dimethylchromen-6-yl) 3-methylbutanoate
CID 174537350

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate (CID 15082180) is [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2coc3cc4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate?
The InChIKey is FKDFTLQKVWAORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O9/c1-13(27)32-16-6-7-17(20(10-16)33-14(2)28)19-12-31-22-11-21-18(8-9-26(4,5)35-21)25(34-15(3)29)23(22)24(19)30/h6-12H,1-5H3.
What are the key properties of [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate?
[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate has a molecular weight of 478.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate is sourced from PubChem (CID 15082180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).