9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione

C26H24O8 — CID 139590638

IUPAC9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCOc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c1C2=O
InChIInChI=1S/C26H24O8/c1-10-6-14-18(33-3)8-15-21(20(14)16(27)7-10)25(31)13-5-4-12(24(30)22(13)26(15)32)19-9-17(28)23(29)11(2)34-19/h4-8,11,17,19,23,27-30H,9H2,1-3H3/t11-,17-,19-,23-/m1/s1
InChIKeyNDLLZHNWFWEGGG-CCARIGQNSA-N
MW464.47 g/mol
LogP2.92
Rot. Bonds2

About 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione

9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 139590638) has the molecular formula C26H24O8 and a molecular weight of 464.47 g/mol. Its IUPAC name is 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID139590638
Molecular FormulaC26H24O8
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCOc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c1C2=O
InChIInChI=1S/C26H24O8/c1-10-6-14-18(33-3)8-15-21(20(14)16(27)7-10)25(31)13-5-4-12(24(30)22(13)26(15)32)19-9-17(28)23(29)11(2)34-19/h4-8,11,17,19,23,27-30H,9H2,1-3H3/t11-,17-,19-,23-/m1/s1
InChIKeyNDLLZHNWFWEGGG-CCARIGQNSA-N
XLogP2.92
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}

Analyze 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione with MolForge

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Related Compounds

(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 139590640
9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163061758
9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163195305
9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
CID 156580825
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
2-[(1S,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,6,10-trihydroxy-8-methyltetracene-5,12-dione
CID 163109843
4,5,10-trihydroxy-9-methoxy-2-methylbenzo[a]fluoren-11-one
CID 141413725
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162850557
(2R,3S,4R,6R)-6-(1-hydroxy-9,10-dimethoxy-9,10-dihydroanthracen-2-yl)-2-methyloxane-3,4-diol
CID 10548197
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
CID 11749261

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione (CID 139590638) is 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione is COc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c1C2=O.
What is the InChIKey of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is NDLLZHNWFWEGGG-CCARIGQNSA-N. The full InChI is InChI=1S/C26H24O8/c1-10-6-14-18(33-3)8-15-21(20(14)16(27)7-10)25(31)13-5-4-12(24(30)22(13)26(15)32)19-9-17(28)23(29)11(2)34-19/h4-8,11,17,19,23,27-30H,9H2,1-3H3/t11-,17-,19-,23-/m1/s1.
What are the key properties of 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 464.47 g/mol, XLogP of 2.92, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 139590638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).