[1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate

C35H22O12 — CID 22903186

IUPAC[1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate
SMILESO=C(Oc1ccc2c(OC(=O)c3ccc(O)c(O)c3)c3ccccc3cc2c1OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C35H22O12/c36-24-9-5-18(14-27(24)39)33(42)45-30-12-8-22-23(32(30)47-35(44)20-7-11-26(38)29(41)16-20)13-17-3-1-2-4-21(17)31(22)46-34(43)19-6-10-25(37)28(40)15-19/h1-16,36-41H
InChIKeyFXFVSZHSFSQPCU-UHFFFAOYSA-N
MW634.55 g/mol
LogP5.88
Rot. Bonds6

About [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate

[1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate (PubChem CID 22903186) has the molecular formula C35H22O12 and a molecular weight of 634.55 g/mol. Its IUPAC name is [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate
PubChem CID22903186
Molecular FormulaC35H22O12
Molecular Weight634.55 g/mol
Exact Mass634.11
IUPAC Name[1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate
SMILESO=C(Oc1ccc2c(OC(=O)c3ccc(O)c(O)c3)c3ccccc3cc2c1OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C35H22O12/c36-24-9-5-18(14-27(24)39)33(42)45-30-12-8-22-23(32(30)47-35(44)20-7-11-26(38)29(41)16-20)13-17-3-1-2-4-21(17)31(22)46-34(43)19-6-10-25(37)28(40)15-19/h1-16,36-41H
InChIKeyFXFVSZHSFSQPCU-UHFFFAOYSA-N
XLogP5.88
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500634.55
LogP ≤ 55.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate
CID 87490994
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
(6-hydroxy-1-methoxynaphthalen-2-yl) benzoate
CID 174692721
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
[6,10-bis[(3-chloro-4-hydroxybenzoyl)oxy]anthracen-2-yl] 3-chloro-4-hydroxybenzoate
CID 22903142
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
amino 3,4-dihydroxybenzoate
CID 91429810

Frequently Asked Questions

What is the IUPAC name of [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate?
The IUPAC name of [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate (CID 22903186) is [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate?
The canonical SMILES for [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate is O=C(Oc1ccc2c(OC(=O)c3ccc(O)c(O)c3)c3ccccc3cc2c1OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate?
The InChIKey is FXFVSZHSFSQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22O12/c36-24-9-5-18(14-27(24)39)33(42)45-30-12-8-22-23(32(30)47-35(44)20-7-11-26(38)29(41)16-20)13-17-3-1-2-4-21(17)31(22)46-34(43)19-6-10-25(37)28(40)15-19/h1-16,36-41H.
What are the key properties of [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate?
[1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate has a molecular weight of 634.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,10-bis[(3,4-dihydroxybenzoyl)oxy]anthracen-2-yl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 22903186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).