[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate

C28H26O13 — CID 24833799

IUPAC[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(COc2cccc3c2C(=O)c2c(O)cccc2C3=O)O[C@H]1OC(C)=O
InChIInChI=1S/C28H26O13/c1-12(29)37-25-20(41-28(40-15(4)32)27(39-14(3)31)26(25)38-13(2)30)11-36-19-10-6-8-17-22(19)24(35)21-16(23(17)34)7-5-9-18(21)33/h5-10,20,25-28,33H,11H2,1-4H3/t20?,25-,26?,27?,28-/m1/s1
InChIKeyAXCOBSXMALNMSG-DMLVCVQUSA-N
MW570.50 g/mol
LogP1.63
Rot. Bonds7

About [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate

[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate (PubChem CID 24833799) has the molecular formula C28H26O13 and a molecular weight of 570.50 g/mol. Its IUPAC name is [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate
PubChem CID24833799
Molecular FormulaC28H26O13
Molecular Weight570.50 g/mol
Exact Mass570.14
IUPAC Name[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(COc2cccc3c2C(=O)c2c(O)cccc2C3=O)O[C@H]1OC(C)=O
InChIInChI=1S/C28H26O13/c1-12(29)37-25-20(41-28(40-15(4)32)27(39-14(3)31)26(25)38-13(2)30)11-36-19-10-6-8-17-22(19)24(35)21-16(23(17)34)7-5-9-18(21)33/h5-10,20,25-28,33H,11H2,1-4H3/t20?,25-,26?,27?,28-/m1/s1
InChIKeyAXCOBSXMALNMSG-DMLVCVQUSA-N
XLogP1.63
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 124898975
[3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 4300597
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 51667228
[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 162998731
[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
CID 54408560
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate (CID 24833799) is [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(COc2cccc3c2C(=O)c2c(O)cccc2C3=O)O[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate?
The InChIKey is AXCOBSXMALNMSG-DMLVCVQUSA-N. The full InChI is InChI=1S/C28H26O13/c1-12(29)37-25-20(41-28(40-15(4)32)27(39-14(3)31)26(25)38-13(2)30)11-36-19-10-6-8-17-22(19)24(35)21-16(23(17)34)7-5-9-18(21)33/h5-10,20,25-28,33H,11H2,1-4H3/t20?,25-,26?,27?,28-/m1/s1.
What are the key properties of [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate?
[(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate has a molecular weight of 570.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5,6-triacetyloxy-2-[(8-hydroxy-9,10-dioxoanthracen-1-yl)oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 24833799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).