(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate

C19H14O8 — CID 70687596

IUPAC(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2c1
InChIInChI=1S/C19H14O8/c1-9(20)24-12-4-5-14-15(6-12)27-17-8-13(25-10(2)21)7-16(26-11(3)22)18(17)19(14)23/h4-8H,1-3H3
InChIKeyADQSTMGPNSJMME-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.72
Rot. Bonds3

About (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate

(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate (PubChem CID 70687596) has the molecular formula C19H14O8 and a molecular weight of 370.31 g/mol. Its IUPAC name is (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate.

Molecular Properties

Compound Name(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
PubChem CID70687596
Molecular FormulaC19H14O8
Molecular Weight370.31 g/mol
Exact Mass370.07
IUPAC Name(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2c1
InChIInChI=1S/C19H14O8/c1-9(20)24-12-4-5-14-15(6-12)27-17-8-13(25-10(2)21)7-16(26-11(3)22)18(17)19(14)23/h4-8H,1-3H3
InChIKeyADQSTMGPNSJMME-UHFFFAOYSA-N
XLogP2.72
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
CID 10982355
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate
CID 144582492
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
CID 13167346
(6-acetyloxy-3,5,7,8-tetramethoxy-9-oxoxanthen-1-yl) acetate
CID 71326107
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706

Frequently Asked Questions

What is the IUPAC name of (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate?
The IUPAC name of (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate (CID 70687596) is (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate.
What is the SMILES notation for (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate?
The canonical SMILES for (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate is CC(=O)Oc1ccc2c(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2c1.
What is the InChIKey of (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate?
The InChIKey is ADQSTMGPNSJMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O8/c1-9(20)24-12-4-5-14-15(6-12)27-17-8-13(25-10(2)21)7-16(26-11(3)22)18(17)19(14)23/h4-8H,1-3H3.
What are the key properties of (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate?
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate has a molecular weight of 370.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate is sourced from PubChem (CID 70687596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).