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

C18H16O5 — CID 10567069

IUPACmethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate
SMILESCOC(=O)C(C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C18H16O5/c1-9(18(22)23-2)12-7-6-11-8-10-4-3-5-13(19)14(10)17(21)15(11)16(12)20/h3-7,9,19-20H,8H2,1-2H3
InChIKeyXHTNZFPTDUHIBV-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.51
Rot. Bonds2

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

methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate (PubChem CID 10567069) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate
PubChem CID10567069
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate
SMILESCOC(=O)C(C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C18H16O5/c1-9(18(22)23-2)12-7-6-11-8-10-4-3-5-13(19)14(10)17(21)15(11)16(12)20/h3-7,9,19-20H,8H2,1-2H3
InChIKeyXHTNZFPTDUHIBV-UHFFFAOYSA-N
XLogP2.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.51
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)propanoate?
The IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate (CID 10567069) is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate.
What is the SMILES notation for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
The canonical SMILES for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate is COC(=O)C(C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2.
What is the InChIKey of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
The InChIKey is XHTNZFPTDUHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-9(18(22)23-2)12-7-6-11-8-10-4-3-5-13(19)14(10)17(21)15(11)16(12)20/h3-7,9,19-20H,8H2,1-2H3.
What are the key properties of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate has a molecular weight of 312.32 g/mol, XLogP of 2.51, 2 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)propanoate is sourced from PubChem (CID 10567069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).