2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid

C20H18O7 — CID 53241461

IUPAC2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
SMILESCCCCC(Oc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C20H18O7/c1-2-3-8-13(20(25)26)27-14-9-12(21)19(24)16-15(14)17(22)10-6-4-5-7-11(10)18(16)23/h4-7,9,13,21,24H,2-3,8H2,1H3,(H,25,26)
InChIKeyHIYLFJGZWYGBSD-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.90
Rot. Bonds6

About 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid

2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid (PubChem CID 53241461) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
PubChem CID53241461
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
SMILESCCCCC(Oc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C20H18O7/c1-2-3-8-13(20(25)26)27-14-9-12(21)19(24)16-15(14)17(22)10-6-4-5-7-11(10)18(16)23/h4-7,9,13,21,24H,2-3,8H2,1H3,(H,25,26)
InChIKeyHIYLFJGZWYGBSD-UHFFFAOYSA-N
XLogP2.90
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid?
The IUPAC name of 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid (CID 53241461) is 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid.
What is the SMILES notation for 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid?
The canonical SMILES for 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid is CCCCC(Oc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O.
What is the InChIKey of 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid?
The InChIKey is HIYLFJGZWYGBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-2-3-8-13(20(25)26)27-14-9-12(21)19(24)16-15(14)17(22)10-6-4-5-7-11(10)18(16)23/h4-7,9,13,21,24H,2-3,8H2,1H3,(H,25,26).
What are the key properties of 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid?
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid has a molecular weight of 370.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid is sourced from PubChem (CID 53241461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).