3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C27H24O9 — CID 163099317

IUPAC3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(Cc1ccccc1)c(OC1OC(CO)C(O)C(O)C1O)c2O
InChIInChI=1S/C27H24O9/c28-12-18-22(31)24(33)25(34)27(35-18)36-26-14(10-13-6-2-1-3-7-13)11-17-19(23(26)32)21(30)16-9-5-4-8-15(16)20(17)29/h1-9,11,18,22,24-25,27-28,31-34H,10,12H2
InChIKeyISLHKWQDETWJLF-UHFFFAOYSA-N
MW492.48 g/mol
LogP0.94
Rot. Bonds5

About 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163099317) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID163099317
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(Cc1ccccc1)c(OC1OC(CO)C(O)C(O)C1O)c2O
InChIInChI=1S/C27H24O9/c28-12-18-22(31)24(33)25(34)27(35-18)36-26-14(10-13-6-2-1-3-7-13)11-17-19(23(26)32)21(30)16-9-5-4-8-15(16)20(17)29/h1-9,11,18,22,24-25,27-28,31-34H,10,12H2
InChIKeyISLHKWQDETWJLF-UHFFFAOYSA-N
XLogP0.94
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163169841
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827258
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827260
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163025484
6-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 44595037
2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162942945
2-[[4-hydroxy-6-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162942946
1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 154831601

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163099317) is 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cc(Cc1ccccc1)c(OC1OC(CO)C(O)C(O)C1O)c2O.
What is the InChIKey of 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is ISLHKWQDETWJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O9/c28-12-18-22(31)24(33)25(34)27(35-18)36-26-14(10-13-6-2-1-3-7-13)11-17-19(23(26)32)21(30)16-9-5-4-8-15(16)20(17)29/h1-9,11,18,22,24-25,27-28,31-34H,10,12H2.
What are the key properties of 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 492.48 g/mol, XLogP of 0.94, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163099317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).