(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate

C18H18O6 — CID 14039098

IUPAC(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate
SMILESCOc1cccc2c(O)c3c(c(O)c12)CC(COC(C)=O)CC3=O
InChIInChI=1S/C18H18O6/c1-9(19)24-8-10-6-12-15(13(20)7-10)17(21)11-4-3-5-14(23-2)16(11)18(12)22/h3-5,10,21-22H,6-8H2,1-2H3
InChIKeyIYPGPLGWBATBEK-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.57
Rot. Bonds3

About (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate

(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate (PubChem CID 14039098) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate.

Molecular Properties

Compound Name(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate
PubChem CID14039098
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate
SMILESCOc1cccc2c(O)c3c(c(O)c12)CC(COC(C)=O)CC3=O
InChIInChI=1S/C18H18O6/c1-9(19)24-8-10-6-12-15(13(20)7-10)17(21)11-4-3-5-14(23-2)16(11)18(12)22/h3-5,10,21-22H,6-8H2,1-2H3
InChIKeyIYPGPLGWBATBEK-UHFFFAOYSA-N
XLogP2.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
CID 163114187
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
3-(5-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)propanoic acid
CID 18988823
(5-acetyloxy-9,10-dihydroxy-1,4-dihydroanthracen-1-yl) acetate
CID 91898332
(2-hydroxy-6-methoxyphenyl)methyl acetate
CID 162054633
9,10-dihydroxy-8-methoxy-3,6-dimethyl-3,4-dihydro-2H-anthracen-1-one
CID 11243134
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
(3R)-3-amino-7-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 11608195
2-[(1S)-1-amino-2-cyclopropylethyl]-6-methoxyphenol;hydrochloride
CID 171231890

Frequently Asked Questions

What is the IUPAC name of (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate?
The IUPAC name of (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate (CID 14039098) is (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate.
What is the SMILES notation for (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate?
The canonical SMILES for (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate is COc1cccc2c(O)c3c(c(O)c12)CC(COC(C)=O)CC3=O.
What is the InChIKey of (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate?
The InChIKey is IYPGPLGWBATBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-9(19)24-8-10-6-12-15(13(20)7-10)17(21)11-4-3-5-14(23-2)16(11)18(12)22/h3-5,10,21-22H,6-8H2,1-2H3.
What are the key properties of (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate?
(9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate has a molecular weight of 330.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dihydroxy-8-methoxy-4-oxo-2,3-dihydro-1H-anthracen-2-yl)methyl acetate is sourced from PubChem (CID 14039098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).