[6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate

C25H30O9 — CID 141045765

IUPAC[6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate
SMILESCC(=O)OC1C(O)COCC(O)C(OC(C)=O)C1(C)C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H30O9/c1-14(26)33-23-20(30)12-32-13-21(31)24(34-15(2)27)25(23,3)22(16-4-8-18(28)9-5-16)17-6-10-19(29)11-7-17/h4-11,20-24,28-31H,12-13H2,1-3H3
InChIKeyJOLMIYATKMHVNB-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.85
Rot. Bonds5

About [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate

[6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate (PubChem CID 141045765) has the molecular formula C25H30O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate.

Molecular Properties

Compound Name[6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate
PubChem CID141045765
Molecular FormulaC25H30O9
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name[6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate
SMILESCC(=O)OC1C(O)COCC(O)C(OC(C)=O)C1(C)C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H30O9/c1-14(26)33-23-20(30)12-32-13-21(31)24(34-15(2)27)25(23,3)22(16-4-8-18(28)9-5-16)17-6-10-19(29)11-7-17/h4-11,20-24,28-31H,12-13H2,1-3H3
InChIKeyJOLMIYATKMHVNB-UHFFFAOYSA-N
XLogP1.85
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate?
The IUPAC name of [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate (CID 141045765) is [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate.
What is the SMILES notation for [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate?
The canonical SMILES for [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate is CC(=O)OC1C(O)COCC(O)C(OC(C)=O)C1(C)C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate?
The InChIKey is JOLMIYATKMHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O9/c1-14(26)33-23-20(30)12-32-13-21(31)24(34-15(2)27)25(23,3)22(16-4-8-18(28)9-5-16)17-6-10-19(29)11-7-17/h4-11,20-24,28-31H,12-13H2,1-3H3.
What are the key properties of [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate?
[6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate has a molecular weight of 474.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate is sourced from PubChem (CID 141045765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).