[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate

C27H24O11 — CID 162962455

IUPAC[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate
SMILESCc1cc(O)c2c(c1)[C@@H](O[C@@H]1O[C@@H](OC(=O)c3ccccc3)C(O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C27H24O11/c1-11-7-14-18(16(29)8-11)20(31)19-15(9-13(28)10-17(19)30)24(14)36-26-22(33)21(32)23(34)27(38-26)37-25(35)12-5-3-2-4-6-12/h2-10,21-24,26-30,32-34H,1H3/t21-,22-,23?,24-,26-,27-/m1/s1
InChIKeyWVWKIPOZHVGDJJ-RPLUDGLASA-N
MW524.48 g/mol
LogP1.38
Rot. Bonds4

About [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate

[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate (PubChem CID 162962455) has the molecular formula C27H24O11 and a molecular weight of 524.48 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate
PubChem CID162962455
Molecular FormulaC27H24O11
Molecular Weight524.48 g/mol
Exact Mass524.13
IUPAC Name[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate
SMILESCc1cc(O)c2c(c1)[C@@H](O[C@@H]1O[C@@H](OC(=O)c3ccccc3)C(O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C27H24O11/c1-11-7-14-18(16(29)8-11)20(31)19-15(9-13(28)10-17(19)30)24(14)36-26-22(33)21(32)23(34)27(38-26)37-25(35)12-5-3-2-4-6-12/h2-10,21-24,26-30,32-34H,1H3/t21-,22-,23?,24-,26-,27-/m1/s1
InChIKeyWVWKIPOZHVGDJJ-RPLUDGLASA-N
XLogP1.38
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6R)-6-[(9S)-2,4-dihydroxy-7-methyl-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 163032745
[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
CID 162847400
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
(10R)-1,6-dihydroxy-3-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
CID 72941714
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25157563
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylbenzoyl)oxyoxane-2-carboxylic acid
CID 58973538
(10S)-10-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25256851
[(2R,3S,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate
CID 163074149
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate (CID 162962455) is [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate is Cc1cc(O)c2c(c1)[C@@H](O[C@@H]1O[C@@H](OC(=O)c3ccccc3)C(O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate?
The InChIKey is WVWKIPOZHVGDJJ-RPLUDGLASA-N. The full InChI is InChI=1S/C27H24O11/c1-11-7-14-18(16(29)8-11)20(31)19-15(9-13(28)10-17(19)30)24(14)36-26-22(33)21(32)23(34)27(38-26)37-25(35)12-5-3-2-4-6-12/h2-10,21-24,26-30,32-34H,1H3/t21-,22-,23?,24-,26-,27-/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate?
[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate has a molecular weight of 524.48 g/mol, XLogP of 1.38, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(9R)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]oxy]oxan-2-yl] benzoate is sourced from PubChem (CID 162962455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).