methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate

C24H24O13 — CID 102516785

IUPACmethyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)[C@@](O)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
InChIInChI=1S/C24H24O13/c1-9(25)35-8-15-18(28)20(30)21(31)23(36-15)37-24(33)11-4-3-5-13(26)16(11)19(29)17-12(24)6-10(7-14(17)27)22(32)34-2/h3-7,15,18,20-21,23,26-28,30-31,33H,8H2,1-2H3/t15-,18-,20+,21-,23+,24+/m1/s1
InChIKeyXUJBXVLOOJYREB-NHNPJZNSSA-N
MW520.44 g/mol
LogP-0.99
Rot. Bonds5

About methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate

methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate (PubChem CID 102516785) has the molecular formula C24H24O13 and a molecular weight of 520.44 g/mol. Its IUPAC name is methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate
PubChem CID102516785
Molecular FormulaC24H24O13
Molecular Weight520.44 g/mol
Exact Mass520.12
IUPAC Namemethyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)[C@@](O)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
InChIInChI=1S/C24H24O13/c1-9(25)35-8-15-18(28)20(30)21(31)23(36-15)37-24(33)11-4-3-5-13(26)16(11)19(29)17-12(24)6-10(7-14(17)27)22(32)34-2/h3-7,15,18,20-21,23,26-28,30-31,33H,8H2,1-2H3/t15-,18-,20+,21-,23+,24+/m1/s1
InChIKeyXUJBXVLOOJYREB-NHNPJZNSSA-N
XLogP-0.99
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
CID 85218597
(10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one
CID 162888397
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
(9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 163015532
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
CID 163038122
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 131751960
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate?
The IUPAC name of methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate (CID 102516785) is methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate.
What is the SMILES notation for methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate?
The canonical SMILES for methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate is COC(=O)c1cc(O)c2c(c1)[C@@](O)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O.
What is the InChIKey of methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate?
The InChIKey is XUJBXVLOOJYREB-NHNPJZNSSA-N. The full InChI is InChI=1S/C24H24O13/c1-9(25)35-8-15-18(28)20(30)21(31)23(36-15)37-24(33)11-4-3-5-13(26)16(11)19(29)17-12(24)6-10(7-14(17)27)22(32)34-2/h3-7,15,18,20-21,23,26-28,30-31,33H,8H2,1-2H3/t15-,18-,20+,21-,23+,24+/m1/s1.
What are the key properties of methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate?
methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate has a molecular weight of 520.44 g/mol, XLogP of -0.99, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-9-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,9-trihydroxy-10-oxoanthracene-2-carboxylate is sourced from PubChem (CID 102516785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).