1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate

C20H22O7 — CID 163114187

IUPAC1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
SMILESCOc1cccc2c(O)c3c(c(O)c12)C(=O)CC(C)(O)C3C(C)OC(C)=O
InChIInChI=1S/C20H22O7/c1-9(27-10(2)21)17-16-15(12(22)8-20(17,3)25)19(24)14-11(18(16)23)6-5-7-13(14)26-4/h5-7,9,17,23-25H,8H2,1-4H3
InChIKeyUWKGMILNJMBASL-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.63
Rot. Bonds3

About 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate

1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate (PubChem CID 163114187) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
PubChem CID163114187
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
SMILESCOc1cccc2c(O)c3c(c(O)c12)C(=O)CC(C)(O)C3C(C)OC(C)=O
InChIInChI=1S/C20H22O7/c1-9(27-10(2)21)17-16-15(12(22)8-20(17,3)25)19(24)14-11(18(16)23)6-5-7-13(14)26-4/h5-7,9,17,23-25H,8H2,1-4H3
InChIKeyUWKGMILNJMBASL-UHFFFAOYSA-N
XLogP2.63
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[6-[5-(1-acetyloxyethyl)-1,6,9,10-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,9,10-tetrahydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate
CID 163053529
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate
CID 14039098
(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid
CID 163191416
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 102147506
(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate
CID 91898332
(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
CID 163005174
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(1-aminocyclopropyl)-(2,6-dimethoxyphenyl)methanone
CID 116811529
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 7072911
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821

Frequently Asked Questions

What is the IUPAC name of 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate?
The IUPAC name of 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate (CID 163114187) is 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate.
What is the SMILES notation for 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate?
The canonical SMILES for 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate is COc1cccc2c(O)c3c(c(O)c12)C(=O)CC(C)(O)C3C(C)OC(C)=O.
What is the InChIKey of 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate?
The InChIKey is UWKGMILNJMBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-9(27-10(2)21)17-16-15(12(22)8-20(17,3)25)19(24)14-11(18(16)23)6-5-7-13(14)26-4/h5-7,9,17,23-25H,8H2,1-4H3.
What are the key properties of 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate?
1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate has a molecular weight of 374.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate is sourced from PubChem (CID 163114187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).