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

C18H16O5 — CID 10852563

IUPACmethyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C18H16O5/c1-23-14(20)8-7-10-5-6-12-9-11-3-2-4-13(19)15(11)18(22)16(12)17(10)21/h2-6,19,21H,7-9H2,1H3
InChIKeyKAPTYRXQYOPXSI-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.34
Rot. Bonds3

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

methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate (PubChem CID 10852563) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate
PubChem CID10852563
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C18H16O5/c1-23-14(20)8-7-10-5-6-12-9-11-3-2-4-13(19)15(11)18(22)16(12)17(10)21/h2-6,19,21H,7-9H2,1H3
InChIKeyKAPTYRXQYOPXSI-UHFFFAOYSA-N
XLogP2.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
The IUPAC name of methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate (CID 10852563) is methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
The canonical SMILES for methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate is COC(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2.
What is the InChIKey of methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
The InChIKey is KAPTYRXQYOPXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-23-14(20)8-7-10-5-6-12-9-11-3-2-4-13(19)15(11)18(22)16(12)17(10)21/h2-6,19,21H,7-9H2,1H3.
What are the key properties of methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate?
methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate has a molecular weight of 312.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)propanoate is sourced from PubChem (CID 10852563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).