[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate

C27H24O8 — CID 162847400

IUPAC[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
SMILESCc1cc(O)c2c(c1)[C@@H]([C@H]1OC[C@H](OC(=O)c3ccccc3)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
InChIInChI=1S/C27H24O8/c1-13-10-16-20(15-8-5-9-17(28)21(15)24(31)22(16)18(29)11-13)26-25(32)23(30)19(12-34-26)35-27(33)14-6-3-2-4-7-14/h2-11,19-20,23,25-26,28-30,32H,12H2,1H3/t19-,20-,23-,25+,26+/m0/s1
InChIKeyQOELVAZTKSBQPZ-OOLMCVNHSA-N
MW476.48 g/mol
LogP2.43
Rot. Bonds3

About [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate

[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate (PubChem CID 162847400) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
PubChem CID162847400
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
SMILESCc1cc(O)c2c(c1)[C@@H]([C@H]1OC[C@H](OC(=O)c3ccccc3)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
InChIInChI=1S/C27H24O8/c1-13-10-16-20(15-8-5-9-17(28)21(15)24(31)22(16)18(29)11-13)26-25(32)23(30)19(12-34-26)35-27(33)14-6-3-2-4-7-14/h2-11,19-20,23,25-26,28-30,32H,12H2,1H3/t19-,20-,23-,25+,26+/m0/s1
InChIKeyQOELVAZTKSBQPZ-OOLMCVNHSA-N
XLogP2.43
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 102318942
[(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 16736465
[6-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 73316175
[(2R,3R,4R,5S,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 163026234
[(2R,3R,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate
CID 16736243
[(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
[(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,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
CID 162887105
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
The IUPAC name of [(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) is [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate is Cc1cc(O)c2c(c1)[C@@H]([C@H]1OC[C@H](OC(=O)c3ccccc3)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O.
What is the InChIKey of [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
The InChIKey is QOELVAZTKSBQPZ-OOLMCVNHSA-N. The full InChI is InChI=1S/C27H24O8/c1-13-10-16-20(15-8-5-9-17(28)21(15)24(31)22(16)18(29)11-13)26-25(32)23(30)19(12-34-26)35-27(33)14-6-3-2-4-7-14/h2-11,19-20,23,25-26,28-30,32H,12H2,1H3/t19-,20-,23-,25+,26+/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
[(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate has a molecular weight of 476.48 g/mol, XLogP of 2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 162847400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).