6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione

C52H44O8 — CID 102502798

IUPAC6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c(C1OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C1OCc1ccccc1)c1ccccc21
InChIInChI=1S/C52H44O8/c53-46-40-27-15-16-28-41(40)47(54)45-43(46)38-25-13-14-26-39(38)44(48(45)55)50-52(59-32-37-23-11-4-12-24-37)51(58-31-36-21-9-3-10-22-36)49(57-30-35-19-7-2-8-20-35)42(60-50)33-56-29-34-17-5-1-6-18-34/h1-28,42,49-52,55H,29-33H2
InChIKeyYCOTUEORGAIMIN-UHFFFAOYSA-N
MW796.92 g/mol
LogP9.73
Rot. Bonds14

About 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione

6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione (PubChem CID 102502798) has the molecular formula C52H44O8 and a molecular weight of 796.92 g/mol. Its IUPAC name is 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione
PubChem CID102502798
Molecular FormulaC52H44O8
Molecular Weight796.92 g/mol
Exact Mass796.30
IUPAC Name6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c(C1OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C1OCc1ccccc1)c1ccccc21
InChIInChI=1S/C52H44O8/c53-46-40-27-15-16-28-41(40)47(54)45-43(46)38-25-13-14-26-39(38)44(48(45)55)50-52(59-32-37-23-11-4-12-24-37)51(58-31-36-21-9-3-10-22-36)49(57-30-35-19-7-2-8-20-35)42(60-50)33-56-29-34-17-5-1-6-18-34/h1-28,42,49-52,55H,29-33H2
InChIKeyYCOTUEORGAIMIN-UHFFFAOYSA-N
XLogP9.73
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 123443570
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
dimethyl 4-phenyl-5-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pyridazine-3,6-dicarboxylate
CID 16753169
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 134839570
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione?
The IUPAC name of 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione (CID 102502798) is 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione.
What is the SMILES notation for 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione?
The canonical SMILES for 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione is O=C1c2ccccc2C(=O)c2c1c(O)c(C1OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C1OCc1ccccc1)c1ccccc21.
What is the InChIKey of 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione?
The InChIKey is YCOTUEORGAIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44O8/c53-46-40-27-15-16-28-41(40)47(54)45-43(46)38-25-13-14-26-39(38)44(48(45)55)50-52(59-32-37-23-11-4-12-24-37)51(58-31-36-21-9-3-10-22-36)49(57-30-35-19-7-2-8-20-35)42(60-50)33-56-29-34-17-5-1-6-18-34/h1-28,42,49-52,55H,29-33H2.
What are the key properties of 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione?
6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione has a molecular weight of 796.92 g/mol, XLogP of 9.73, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 102502798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).