(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate

C21H20O10 — CID 71326107

IUPAC(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(=O)c3c(OC)c(OC)c(OC(C)=O)c(OC)c3oc2c1
InChIInChI=1S/C21H20O10/c1-9(22)29-12-7-11(25-3)8-13-14(12)16(24)15-17(26-4)19(27-5)21(30-10(2)23)20(28-6)18(15)31-13/h7-8H,1-6H3
InChIKeyWCKKYUKUPQJVND-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.83
Rot. Bonds6

About (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate

(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate (PubChem CID 71326107) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
PubChem CID71326107
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(=O)c3c(OC)c(OC)c(OC(C)=O)c(OC)c3oc2c1
InChIInChI=1S/C21H20O10/c1-9(22)29-12-7-11(25-3)8-13-14(12)16(24)15-17(26-4)19(27-5)21(30-10(2)23)20(28-6)18(15)31-13/h7-8H,1-6H3
InChIKeyWCKKYUKUPQJVND-UHFFFAOYSA-N
XLogP2.83
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[6-acetyloxy-5,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] acetate
CID 10623735
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 10742532
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
6-hydroxy-1,3,5,7-tetramethoxyxanthen-9-one
CID 102460794
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 23259396
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
CID 162940775
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050
[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
CID 10982355
[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate
CID 536880

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate?
The IUPAC name of (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate (CID 71326107) is (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate.
What is the SMILES notation for (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate?
The canonical SMILES for (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate is COc1cc(OC(C)=O)c2c(=O)c3c(OC)c(OC)c(OC(C)=O)c(OC)c3oc2c1.
What is the InChIKey of (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate?
The InChIKey is WCKKYUKUPQJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10/c1-9(22)29-12-7-11(25-3)8-13-14(12)16(24)15-17(26-4)19(27-5)21(30-10(2)23)20(28-6)18(15)31-13/h7-8H,1-6H3.
What are the key properties of (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate?
(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate has a molecular weight of 432.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate is sourced from PubChem (CID 71326107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).