5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid

C51H50O12P2S — CID 46847139

IUPAC5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(OCCCCCCSCC(P(=O)(OCc3ccccc3)OCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)c1C2=O
InChIInChI=1S/C51H50O12P2S/c52-44-31-41(51(55)56)30-43-47(44)50(54)48-42(49(43)53)26-17-27-45(48)59-28-15-1-2-16-29-66-36-46(64(57,60-32-37-18-7-3-8-19-37)61-33-38-20-9-4-10-21-38)65(58,62-34-39-22-11-5-12-23-39)63-35-40-24-13-6-14-25-40/h3-14,17-27,30-31,46,52H,1-2,15-16,28-29,32-36H2,(H,55,56)
InChIKeyGJMNHFJAJQHJKD-UHFFFAOYSA-N
MW948.96 g/mol
LogP12.12
Rot. Bonds25

About 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid

5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 46847139) has the molecular formula C51H50O12P2S and a molecular weight of 948.96 g/mol. Its IUPAC name is 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID46847139
Molecular FormulaC51H50O12P2S
Molecular Weight948.96 g/mol
Exact Mass948.25
IUPAC Name5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(OCCCCCCSCC(P(=O)(OCc3ccccc3)OCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)c1C2=O
InChIInChI=1S/C51H50O12P2S/c52-44-31-41(51(55)56)30-43-47(44)50(54)48-42(49(43)53)26-17-27-45(48)59-28-15-1-2-16-29-66-36-46(64(57,60-32-37-18-7-3-8-19-37)61-33-38-20-9-4-10-21-38)65(58,62-34-39-22-11-5-12-23-39)63-35-40-24-13-6-14-25-40/h3-14,17-27,30-31,46,52H,1-2,15-16,28-29,32-36H2,(H,55,56)
InChIKeyGJMNHFJAJQHJKD-UHFFFAOYSA-N
XLogP12.12
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.96
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
CID 170644964
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060
(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46782877
4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 162981115
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
CID 160936105
1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]anthracene-9,10-dione
CID 100997367

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 46847139) is 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(OCCCCCCSCC(P(=O)(OCc3ccccc3)OCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)c1C2=O.
What is the InChIKey of 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is GJMNHFJAJQHJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50O12P2S/c52-44-31-41(51(55)56)30-43-47(44)50(54)48-42(49(43)53)26-17-27-45(48)59-28-15-1-2-16-29-66-36-46(64(57,60-32-37-18-7-3-8-19-37)61-33-38-20-9-4-10-21-38)65(58,62-34-39-22-11-5-12-23-39)63-35-40-24-13-6-14-25-40/h3-14,17-27,30-31,46,52H,1-2,15-16,28-29,32-36H2,(H,55,56).
What are the key properties of 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid?
5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 948.96 g/mol, XLogP of 12.12, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2,2-bis[bis(phenylmethoxy)phosphoryl]ethylsulfanyl]hexoxy]-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 46847139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).