[(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate

C24H22O6 — CID 102470148

IUPAC[(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate
SMILESCOc1cccc2c1C(=O)c1c(ccc3c1C(=O)C[C@@H](C)[C@@H]3OC(=O)C(C)C)C2=O
InChIInChI=1S/C24H22O6/c1-11(2)24(28)30-23-12(3)10-16(25)18-15(23)9-8-14-20(18)22(27)19-13(21(14)26)6-5-7-17(19)29-4/h5-9,11-12,23H,10H2,1-4H3/t12-,23+/m1/s1
InChIKeyPVABVPLESOVDQY-SPSFWMDKSA-N
MW406.43 g/mol
LogP3.93
Rot. Bonds3

About [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate

[(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate (PubChem CID 102470148) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate
PubChem CID102470148
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name[(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate
SMILESCOc1cccc2c1C(=O)c1c(ccc3c1C(=O)C[C@@H](C)[C@@H]3OC(=O)C(C)C)C2=O
InChIInChI=1S/C24H22O6/c1-11(2)24(28)30-23-12(3)10-16(25)18-15(23)9-8-14-20(18)22(27)19-13(21(14)26)6-5-7-17(19)29-4/h5-9,11-12,23H,10H2,1-4H3/t12-,23+/m1/s1
InChIKeyPVABVPLESOVDQY-SPSFWMDKSA-N
XLogP3.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-9,10-dioxoanthracene-2-carboxamide
CID 169240451
(3R)-3-amino-7-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 11608195
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
1,5-dimethoxyfluoren-9-one
CID 19594782
[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate
CID 10720850
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
(1,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl 2,2,2-trifluoroacetate
CID 624473
11-methoxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 10565565
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
CID 155664851

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate?
The IUPAC name of [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate (CID 102470148) is [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate is COc1cccc2c1C(=O)c1c(ccc3c1C(=O)C[C@@H](C)[C@@H]3OC(=O)C(C)C)C2=O.
What is the InChIKey of [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate?
The InChIKey is PVABVPLESOVDQY-SPSFWMDKSA-N. The full InChI is InChI=1S/C24H22O6/c1-11(2)24(28)30-23-12(3)10-16(25)18-15(23)9-8-14-20(18)22(27)19-13(21(14)26)6-5-7-17(19)29-4/h5-9,11-12,23H,10H2,1-4H3/t12-,23+/m1/s1.
What are the key properties of [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate?
[(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate has a molecular weight of 406.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-11-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] 2-methylpropanoate is sourced from PubChem (CID 102470148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).