bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate

C30H18O10 — CID 175499690

IUPACbis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate
SMILESO=C(Oc1cccc2oc3ccccc3c(=O)c12)C(O)C(O)C(=O)Oc1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C30H18O10/c31-25-15-7-1-3-9-17(15)37-19-11-5-13-21(23(19)25)39-29(35)27(33)28(34)30(36)40-22-14-6-12-20-24(22)26(32)16-8-2-4-10-18(16)38-20/h1-14,27-28,33-34H
InChIKeyKNECCXVOSHOAQV-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.44
Rot. Bonds5

About bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate

bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate (PubChem CID 175499690) has the molecular formula C30H18O10 and a molecular weight of 538.46 g/mol. Its IUPAC name is bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate
PubChem CID175499690
Molecular FormulaC30H18O10
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Namebis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate
SMILESO=C(Oc1cccc2oc3ccccc3c(=O)c12)C(O)C(O)C(=O)Oc1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C30H18O10/c31-25-15-7-1-3-9-17(15)37-19-11-5-13-21(23(19)25)39-29(35)27(33)28(34)30(36)40-22-14-6-12-20-24(22)26(32)16-8-2-4-10-18(16)38-20/h1-14,27-28,33-34H
InChIKeyKNECCXVOSHOAQV-UHFFFAOYSA-N
XLogP3.44
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

1-aminooxyxanthen-9-one
CID 163930862
1-propan-2-ylsulfanyloxyxanthen-9-one
CID 54425681
dibenzofuran-1-yl acetate
CID 14227245
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
7-hydroxy-1-methoxyxanthen-9-one
CID 10490332
(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate
CID 71322344
1-propan-2-ylsulfanylxanthen-9-one
CID 67242619
naphthalen-1-yl dibenzofuran-1-carboxylate
CID 134956412
1-aminobenzo[a]xanthen-12-one
CID 163931413
[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
CID 134303208
1-(2-benzoylphenyl)xanthen-9-one
CID 67637668

Frequently Asked Questions

What is the IUPAC name of bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate (CID 175499690) is bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate is O=C(Oc1cccc2oc3ccccc3c(=O)c12)C(O)C(O)C(=O)Oc1cccc2oc3ccccc3c(=O)c12.
What is the InChIKey of bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate?
The InChIKey is KNECCXVOSHOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O10/c31-25-15-7-1-3-9-17(15)37-19-11-5-13-21(23(19)25)39-29(35)27(33)28(34)30(36)40-22-14-6-12-20-24(22)26(32)16-8-2-4-10-18(16)38-20/h1-14,27-28,33-34H.
What are the key properties of bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate?
bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate has a molecular weight of 538.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 175499690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).