[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate

C22H20O8 — CID 56596785

IUPAC[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(=O)c3cc(OC(=O)CC)c(OC(=O)CC)cc3oc2c1
InChIInChI=1S/C22H20O8/c1-4-19(23)27-12-7-8-13-15(9-12)28-16-11-18(30-21(25)6-3)17(29-20(24)5-2)10-14(16)22(13)26/h7-11H,4-6H2,1-3H3
InChIKeyHERCKFLTZRLJGE-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.89
Rot. Bonds6

About [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate

[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate (PubChem CID 56596785) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate.

Molecular Properties

Compound Name[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
PubChem CID56596785
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(=O)c3cc(OC(=O)CC)c(OC(=O)CC)cc3oc2c1
InChIInChI=1S/C22H20O8/c1-4-19(23)27-12-7-8-13-15(9-12)28-16-11-18(30-21(25)6-3)17(29-20(24)5-2)10-14(16)22(13)26/h7-11H,4-6H2,1-3H3
InChIKeyHERCKFLTZRLJGE-UHFFFAOYSA-N
XLogP3.89
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.89
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

[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
CID 146458177
(6-methyl-7-propanoyloxydibenzofuran-3-yl) 2-methylprop-2-enoate
CID 170050512
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(2-oxochromen-7-yl) butanoate
CID 781717
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577
[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
CID 20728514
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
2,6-bis[2-(dimethylamino)ethoxy]xanthen-9-one
CID 57439560
2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid
CID 23162217
(4-ethyl-2-oxochromen-7-yl) 2-(9-oxoacridin-10-yl)acetate
CID 16583704

Frequently Asked Questions

What is the IUPAC name of [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate?
The IUPAC name of [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate (CID 56596785) is [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate.
What is the SMILES notation for [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate?
The canonical SMILES for [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate is CCC(=O)Oc1ccc2c(=O)c3cc(OC(=O)CC)c(OC(=O)CC)cc3oc2c1.
What is the InChIKey of [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate?
The InChIKey is HERCKFLTZRLJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-4-19(23)27-12-7-8-13-15(9-12)28-16-11-18(30-21(25)6-3)17(29-20(24)5-2)10-14(16)22(13)26/h7-11H,4-6H2,1-3H3.
What are the key properties of [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate?
[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate has a molecular weight of 412.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate is sourced from PubChem (CID 56596785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).