methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate

C20H20O5 — CID 10569136

IUPACmethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1ccc2c(c1O)C(=O)c1c(O)cccc1C2)C(C)C
InChIInChI=1S/C20H20O5/c1-10(2)15(20(24)25-3)13-8-7-12-9-11-5-4-6-14(21)16(11)19(23)17(12)18(13)22/h4-8,10,15,21-22H,9H2,1-3H3
InChIKeySZSPVJLBTQABJJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.15
Rot. Bonds3

About methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate

methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate (PubChem CID 10569136) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate
PubChem CID10569136
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1ccc2c(c1O)C(=O)c1c(O)cccc1C2)C(C)C
InChIInChI=1S/C20H20O5/c1-10(2)15(20(24)25-3)13-8-7-12-9-11-5-4-6-14(21)16(11)19(23)17(12)18(13)22/h4-8,10,15,21-22H,9H2,1-3H3
InChIKeySZSPVJLBTQABJJ-UHFFFAOYSA-N
XLogP3.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate (CID 10569136) is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate is COC(=O)C(c1ccc2c(c1O)C(=O)c1c(O)cccc1C2)C(C)C.
What is the InChIKey of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate?
The InChIKey is SZSPVJLBTQABJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-10(2)15(20(24)25-3)13-8-7-12-9-11-5-4-6-14(21)16(11)19(23)17(12)18(13)22/h4-8,10,15,21-22H,9H2,1-3H3.
What are the key properties of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate?
methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate has a molecular weight of 340.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-methylbutanoate is sourced from PubChem (CID 10569136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).